1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C93H177N7O2S3 — CID 158366355

IUPAC1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2sc(C)c(C)c2c(=O)[nH]1.Cc1nn(C)c2ccccc12.Cc1sc2c(c1C)CCCC2.Cn1ccc2ccccc21.Cn1cccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H14S.C9H10N2OS.C9H10N2.C9H9N.C5H7N.C5H5N.C4H4O.C4H4S.19C2H6/c1-7-8(2)11-10-6-4-3-5-9(7)10;1-4-5(2)13-9-7(4)8(12)10-6(3)11-9;1-7-8-5-3-4-6-9(8)11(2)10-7;1-10-7-6-8-4-2-3-5-9(8)10;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;19*1-2/h3-6H2,1-2H3;1-3H3,(H,10,11,12);3-6H,1-2H3;2-7H,1H3;2-5H,1H3;1-5H;2*1-4H;19*1-2H3
InChIKeyGUBQPSAFQSQJLD-UHFFFAOYSA-N
MW1521.69 g/mol
LogP33.85
Rot. Bonds

About 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one

1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 158366355) has the molecular formula C93H177N7O2S3 and a molecular weight of 1521.69 g/mol. Its IUPAC name is 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID158366355
Molecular FormulaC93H177N7O2S3
Molecular Weight1521.69 g/mol
Exact Mass1520.31
IUPAC Name1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2sc(C)c(C)c2c(=O)[nH]1.Cc1nn(C)c2ccccc12.Cc1sc2c(c1C)CCCC2.Cn1ccc2ccccc21.Cn1cccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H14S.C9H10N2OS.C9H10N2.C9H9N.C5H7N.C5H5N.C4H4O.C4H4S.19C2H6/c1-7-8(2)11-10-6-4-3-5-9(7)10;1-4-5(2)13-9-7(4)8(12)10-6(3)11-9;1-7-8-5-3-4-6-9(8)11(2)10-7;1-10-7-6-8-4-2-3-5-9(8)10;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;19*1-2/h3-6H2,1-2H3;1-3H3,(H,10,11,12);3-6H,1-2H3;2-7H,1H3;2-5H,1H3;1-5H;2*1-4H;19*1-2H3
InChIKeyGUBQPSAFQSQJLD-UHFFFAOYSA-N
XLogP33.85
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.69
LogP ≤ 533.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 158366355) is 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2sc(C)c(C)c2c(=O)[nH]1.Cc1nn(C)c2ccccc12.Cc1sc2c(c1C)CCCC2.Cn1ccc2ccccc21.Cn1cccc1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GUBQPSAFQSQJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.C9H10N2OS.C9H10N2.C9H9N.C5H7N.C5H5N.C4H4O.C4H4S.19C2H6/c1-7-8(2)11-10-6-4-3-5-9(7)10;1-4-5(2)13-9-7(4)8(12)10-6(3)11-9;1-7-8-5-3-4-6-9(8)11(2)10-7;1-10-7-6-8-4-2-3-5-9(8)10;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;19*1-2/h3-6H2,1-2H3;1-3H3,(H,10,11,12);3-6H,1-2H3;2-7H,1H3;2-5H,1H3;1-5H;2*1-4H;19*1-2H3.
What are the key properties of 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 1521.69 g/mol, XLogP of 33.85, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylindazole;2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane;furan;1-methylindole;1-methylpyrrole;pyridine;thiophene;2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 158366355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).