5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide

C21H17N3O2S2 — CID 55608040

IUPAC5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide
SMILESCc1nc(C(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)ccc1C#N
InChIInChI=1S/C21H17N3O2S2/c1-12-13(11-22)8-9-15(23-12)20(26)24-21-18(19(25)17-7-4-10-27-17)14-5-2-3-6-16(14)28-21/h4,7-10H,2-3,5-6H2,1H3,(H,24,26)
InChIKeyDGHFSJZUTGQIOI-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.75
Rot. Bonds4

About 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide

5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide (PubChem CID 55608040) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide
PubChem CID55608040
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide
SMILESCc1nc(C(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)ccc1C#N
InChIInChI=1S/C21H17N3O2S2/c1-12-13(11-22)8-9-15(23-12)20(26)24-21-18(19(25)17-7-4-10-27-17)14-5-2-3-6-16(14)28-21/h4,7-10H,2-3,5-6H2,1H3,(H,24,26)
InChIKeyDGHFSJZUTGQIOI-UHFFFAOYSA-N
XLogP4.75
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

2-(2-methylpropylsulfonyl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 112830740
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1202853
2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4740471
3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 56500560
2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3375238
2-[(6-methylpyridine-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 43145448
2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 55505693
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide
CID 55505440
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 60599644
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 55505294
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide (CID 55608040) is 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide is Cc1nc(C(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)ccc1C#N.
What is the InChIKey of 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide?
The InChIKey is DGHFSJZUTGQIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-12-13(11-22)8-9-15(23-12)20(26)24-21-18(19(25)17-7-4-10-27-17)14-5-2-3-6-16(14)28-21/h4,7-10H,2-3,5-6H2,1H3,(H,24,26).
What are the key properties of 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide?
5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 55608040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).