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

C21H25N3O2S — CID 139012994

IUPACN-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESCCC1CCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)C1
InChIInChI=1S/C21H25N3O2S/c1-2-14-9-11-24(13-14)21(26)18-16-7-3-4-8-17(16)27-20(18)23-19(25)15-6-5-10-22-12-15/h5-6,10,12,14H,2-4,7-9,11,13H2,1H3,(H,23,25)
InChIKeyADRCJYNNRZAUJT-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.15
Rot. Bonds4

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

N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 139012994) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID139012994
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESCCC1CCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)C1
InChIInChI=1S/C21H25N3O2S/c1-2-14-9-11-24(13-14)21(26)18-16-7-3-4-8-17(16)27-20(18)23-19(25)15-6-5-10-22-12-15/h5-6,10,12,14H,2-4,7-9,11,13H2,1H3,(H,23,25)
InChIKeyADRCJYNNRZAUJT-UHFFFAOYSA-N
XLogP4.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
CID 2886111
2-Pyridin-4-ylspiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
CID 54764920
6-methyl-5-phenyl-2-(pyridin-3-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 852962
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide
CID 897174
6-phenyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2106365
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide
CID 2164985
2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2174274
5-Ethyl-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24819750
N-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-chloronicotinamide
CID 903825
2-(butanoylamino)-N-(pyridin-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153379
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)nicotinamide
CID 722715
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)isonicotinamide
CID 764010

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 139012994) is N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is CCC1CCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)C1.
What is the InChIKey of N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is ADRCJYNNRZAUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-14-9-11-24(13-14)21(26)18-16-7-3-4-8-17(16)27-20(18)23-19(25)15-6-5-10-22-12-15/h5-6,10,12,14H,2-4,7-9,11,13H2,1H3,(H,23,25).
What are the key properties of N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139012994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).