4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C38H34N2S5 — CID 159814507

IUPAC4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1cc(CC(C)C)c(-c2ccc(-c3sc(-c4cc5c(ccc6c7cc(C)sc7ccc56)s4)cc3CC(C)C)c3nsnc23)s1
InChIInChI=1S/C38H34N2S5/c1-19(2)13-23-15-21(5)42-37(23)27-7-8-28(36-35(27)39-45-40-36)38-24(14-20(3)4)17-33(44-38)34-18-30-26-9-11-31-29(16-22(6)41-31)25(26)10-12-32(30)43-34/h7-12,15-20H,13-14H2,1-6H3
InChIKeyAFSOIDOJIOOGOT-UHFFFAOYSA-N
MW679.04 g/mol
LogP13.41
Rot. Bonds7

About 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 159814507) has the molecular formula C38H34N2S5 and a molecular weight of 679.04 g/mol. Its IUPAC name is 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID159814507
Molecular FormulaC38H34N2S5
Molecular Weight679.04 g/mol
Exact Mass678.13
IUPAC Name4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1cc(CC(C)C)c(-c2ccc(-c3sc(-c4cc5c(ccc6c7cc(C)sc7ccc56)s4)cc3CC(C)C)c3nsnc23)s1
InChIInChI=1S/C38H34N2S5/c1-19(2)13-23-15-21(5)42-37(23)27-7-8-28(36-35(27)39-45-40-36)38-24(14-20(3)4)17-33(44-38)34-18-30-26-9-11-31-29(16-22(6)41-31)25(26)10-12-32(30)43-34/h7-12,15-20H,13-14H2,1-6H3
InChIKeyAFSOIDOJIOOGOT-UHFFFAOYSA-N
XLogP13.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.04
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 158536131
7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 144714716
7-methyl-2-[5-(7-methylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thieno[3,2-e][1]benzothiole
CID 143769844
4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 90148125
4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 58121563
5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
CID 153316337
4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164763916
4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 58281853
7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
CID 143769806
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 146174408
4-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-[5-[2-[3-dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 170253329

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 159814507) is 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole is Cc1cc(CC(C)C)c(-c2ccc(-c3sc(-c4cc5c(ccc6c7cc(C)sc7ccc56)s4)cc3CC(C)C)c3nsnc23)s1.
What is the InChIKey of 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is AFSOIDOJIOOGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2S5/c1-19(2)13-23-15-21(5)42-37(23)27-7-8-28(36-35(27)39-45-40-36)38-24(14-20(3)4)17-33(44-38)34-18-30-26-9-11-31-29(16-22(6)41-31)25(26)10-12-32(30)43-34/h7-12,15-20H,13-14H2,1-6H3.
What are the key properties of 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 679.04 g/mol, XLogP of 13.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 159814507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).