2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide

C15H12Cl2N2OS2 — CID 4154952

IUPAC2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
SMILESN#Cc1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CCCCC2
InChIInChI=1S/C15H12Cl2N2OS2/c16-12-6-9(13(17)22-12)14(20)19-15-10(7-18)8-4-2-1-3-5-11(8)21-15/h6H,1-5H2,(H,19,20)
InChIKeyOCGVDXXSUUMDPG-UHFFFAOYSA-N
MW371.31 g/mol
LogP5.51
Rot. Bonds2

About 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide

2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide (PubChem CID 4154952) has the molecular formula C15H12Cl2N2OS2 and a molecular weight of 371.31 g/mol. Its IUPAC name is 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
PubChem CID4154952
Molecular FormulaC15H12Cl2N2OS2
Molecular Weight371.31 g/mol
Exact Mass369.98
IUPAC Name2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
SMILESN#Cc1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CCCCC2
InChIInChI=1S/C15H12Cl2N2OS2/c16-12-6-9(13(17)22-12)14(20)19-15-10(7-18)8-4-2-1-3-5-11(8)21-15/h6H,1-5H2,(H,19,20)
InChIKeyOCGVDXXSUUMDPG-UHFFFAOYSA-N
XLogP5.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide with MolForge

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Related Compounds

[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate
CID 55423234
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide
CID 2340211
5-bromo-2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 2415224
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
4-chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-nitrobenzamide
CID 4286099
4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
CID 5051359
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide (CID 4154952) is 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide is N#Cc1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CCCCC2.
What is the InChIKey of 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide?
The InChIKey is OCGVDXXSUUMDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2OS2/c16-12-6-9(13(17)22-12)14(20)19-15-10(7-18)8-4-2-1-3-5-11(8)21-15/h6H,1-5H2,(H,19,20).
What are the key properties of 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide?
2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide has a molecular weight of 371.31 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 4154952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).