2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H17ClN2S2 — CID 2746693

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)cc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C21H17ClN2S2/c22-15-9-7-14(8-10-15)13-26-21-17(12-23)20(19-6-3-11-25-19)16-4-1-2-5-18(16)24-21/h3,6-11H,1-2,4-5,13H2
InChIKeyVVFSAHFTAXMVRI-UHFFFAOYSA-N
MW396.97 g/mol
LogP6.51
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2746693) has the molecular formula C21H17ClN2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2746693
Molecular FormulaC21H17ClN2S2
Molecular Weight396.97 g/mol
Exact Mass396.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)cc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C21H17ClN2S2/c22-15-9-7-14(8-10-15)13-26-21-17(12-23)20(19-6-3-11-25-19)16-4-1-2-5-18(16)24-21/h3,6-11H,1-2,4-5,13H2
InChIKeyVVFSAHFTAXMVRI-UHFFFAOYSA-N
XLogP6.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 1201888
Pyridine-3-carbonitrile, 2-(2-chloro-6-fluorobenzylthio)-6-(2-thienyl)-
CID 632275
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
2-[(4-Chlorobenzyl)sulfanyl]-6-methyl-4-(2-thienyl)-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile
CID 1201889
2-(4-Fluorobenzylsulfanyl)-4-(2-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1886699
2-(Benzylthio)-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1898760
2-((4-Chlorobenzyl)thio)-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile
CID 1889662
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1041946
2-[(4-Methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2746694
2-(Benzylsulfanyl)-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838816
2-[(4-Chlorobenzyl)sulfanyl]-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838817
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838819

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2746693) is 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCc2ccc(Cl)cc2)nc2c(c1-c1cccs1)CCCC2.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VVFSAHFTAXMVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2S2/c22-15-9-7-14(8-10-15)13-26-21-17(12-23)20(19-6-3-11-25-19)16-4-1-2-5-18(16)24-21/h3,6-11H,1-2,4-5,13H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 396.97 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2746693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).