N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide

C17H19N3O2S — CID 2886864

IUPACN-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3cccnc3)c2C(N)=O)C1
InChIInChI=1S/C17H19N3O2S/c1-2-10-5-6-12-13(8-10)23-17(14(12)15(18)21)20-16(22)11-4-3-7-19-9-11/h3-4,7,9-10H,2,5-6,8H2,1H3,(H2,18,21)(H,20,22)
InChIKeyYCDJTJSABMPTOE-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.01
Rot. Bonds4

About N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide

N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide (PubChem CID 2886864) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
PubChem CID2886864
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3cccnc3)c2C(N)=O)C1
InChIInChI=1S/C17H19N3O2S/c1-2-10-5-6-12-13(8-10)23-17(14(12)15(18)21)20-16(22)11-4-3-7-19-9-11/h3-4,7,9-10H,2,5-6,8H2,1H3,(H2,18,21)(H,20,22)
InChIKeyYCDJTJSABMPTOE-UHFFFAOYSA-N
XLogP3.01
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 2862579
(6S)-6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1291272
6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2932044
(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40538722
(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40585115
N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 40579606
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1012231
(6S)-2-[(3-chlorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011933
6-ethyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5233752
(6R)-2-[(4-chloro-3-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40538719
2-[(4-chloro-3-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3649255

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide (CID 2886864) is N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide is CCC1CCc2c(sc(NC(=O)c3cccnc3)c2C(N)=O)C1.
What is the InChIKey of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The InChIKey is YCDJTJSABMPTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-10-5-6-12-13(8-10)23-17(14(12)15(18)21)20-16(22)11-4-3-7-19-9-11/h3-4,7,9-10H,2,5-6,8H2,1H3,(H2,18,21)(H,20,22).
What are the key properties of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 2886864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).