3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile

C24H15ClN2O2S3 — CID 171554119

IUPAC3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile
SMILESCOc1ccc2c(c1)c(-c1ccsc1C#N)c(-c1cccs1)n2S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClN2O2S3/c1-29-16-6-9-20-19(13-16)23(18-10-12-31-22(18)14-26)24(21-3-2-11-30-21)27(20)32(28)17-7-4-15(25)5-8-17/h2-13H,1H3
InChIKeyLCIGOZIOOPPXQD-UHFFFAOYSA-N
MW495.05 g/mol
LogP7.20
Rot. Bonds5

About 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile

3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile (PubChem CID 171554119) has the molecular formula C24H15ClN2O2S3 and a molecular weight of 495.05 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile
PubChem CID171554119
Molecular FormulaC24H15ClN2O2S3
Molecular Weight495.05 g/mol
Exact Mass494.00
IUPAC Name3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile
SMILESCOc1ccc2c(c1)c(-c1ccsc1C#N)c(-c1cccs1)n2S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClN2O2S3/c1-29-16-6-9-20-19(13-16)23(18-10-12-31-22(18)14-26)24(21-3-2-11-30-21)27(20)32(28)17-7-4-15(25)5-8-17/h2-13H,1H3
InChIKeyLCIGOZIOOPPXQD-UHFFFAOYSA-N
XLogP7.20
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile (CID 171554119) is 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile is COc1ccc2c(c1)c(-c1ccsc1C#N)c(-c1cccs1)n2S(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile?
The InChIKey is LCIGOZIOOPPXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O2S3/c1-29-16-6-9-20-19(13-16)23(18-10-12-31-22(18)14-26)24(21-3-2-11-30-21)27(20)32(28)17-7-4-15(25)5-8-17/h2-13H,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile?
3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile has a molecular weight of 495.05 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 171554119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).