benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene

C163H147N19O10S5 — CID 161481095

IUPACbenzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
SMILESC.C.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C12H8O.C12H8S.C10H8.2C9H7N.C8H6N2.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H6N2.C7H6O2.C6H6.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H3NO.2C3H3NS.2CH4/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;;/h2*1-8H;1-8H;2*1-7H;1-6H;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-6H;1-5H;3*1-4H;1-5H;2*1-4H;4*1-3H;2*1H4
InChIKeyWEJAEKOIYDKTLD-UHFFFAOYSA-N
MW2692.43 g/mol
LogP43.29
Rot. Bonds

About benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene

benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 161481095) has the molecular formula C163H147N19O10S5 and a molecular weight of 2692.43 g/mol. Its IUPAC name is benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Namebenzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
PubChem CID161481095
Molecular FormulaC163H147N19O10S5
Molecular Weight2692.43 g/mol
Exact Mass2690.02
IUPAC Namebenzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
SMILESC.C.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C12H8O.C12H8S.C10H8.2C9H7N.C8H6N2.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H6N2.C7H6O2.C6H6.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H3NO.2C3H3NS.2CH4/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;;/h2*1-8H;1-8H;2*1-7H;1-6H;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-6H;1-5H;3*1-4H;1-5H;2*1-4H;4*1-3H;2*1H4
InChIKeyWEJAEKOIYDKTLD-UHFFFAOYSA-N
XLogP43.29
TPSA365.46 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002692.43
LogP ≤ 543.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Analyze benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene?
The IUPAC name of benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene (CID 161481095) is benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene.
What is the SMILES notation for benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene?
The canonical SMILES for benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene is C.C.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.
What is the InChIKey of benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene?
The InChIKey is WEJAEKOIYDKTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O.C12H8S.C10H8.2C9H7N.C8H6N2.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H6N2.C7H6O2.C6H6.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H3NO.2C3H3NS.2CH4/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;;/h2*1-8H;1-8H;2*1-7H;1-6H;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-6H;1-5H;3*1-4H;1-5H;2*1-4H;4*1-3H;2*1H4.
What are the key properties of benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene?
benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 2692.43 g/mol, XLogP of 43.29, 0 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzodioxole;1-benzofuran;1-benzothiophene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;furan;1H-indazole;1H-indole;isoquinoline;methane;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 161481095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).