N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide

C27H31N3O3S — CID 2899236

IUPACN-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C27H31N3O3S/c1-5-33-21-9-7-6-8-20(21)29-25(32)23-19-11-10-18(27(2,3)4)16-22(19)34-26(23)30-24(31)17-12-14-28-15-13-17/h6-9,12-15,18H,5,10-11,16H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyLEAKDEUMCOOSBL-UHFFFAOYSA-N
MW477.63 g/mol
LogP6.20
Rot. Bonds6

About N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide

N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide (PubChem CID 2899236) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
PubChem CID2899236
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C27H31N3O3S/c1-5-33-21-9-7-6-8-20(21)29-25(32)23-19-11-10-18(27(2,3)4)16-22(19)34-26(23)30-24(31)17-12-14-28-15-13-17/h6-9,12-15,18H,5,10-11,16H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyLEAKDEUMCOOSBL-UHFFFAOYSA-N
XLogP6.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-(4-(2-(Diethylamino)ethoxy)phenyl)-3-(pyridin-3-ylcarbamoyl)thiophen-2-yl)urea
CID 11648145
5-[[3-(1-Benzothiophene-2-carbonylamino)phenyl]methoxy]pyridine-3-carboxamide
CID 124155947
5-[[3-(1-Benzothiophene-3-carbonylamino)phenyl]methoxy]pyridine-3-carboxamide
CID 124156337
5-[[3-[(4-Thiophen-2-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124157054
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1296836
2-((Phenoxyacetyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2181154
N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3364511
N-(5-Chloro-2-methoxyphenyl)-6-methyl-2-{[(pyridin-3-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4119742
N-(4-Ethoxyphenyl)-6-methyl-2-[(3-pyridylmethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4255600
N-{6-Tert-butyl-3-[(4-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-YL}pyridine-4-carboxamide
CID 4465270
2-[(4-Methoxybenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1083188
4-oxo-N-{3-[(pyridin-3-ylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-4H-chromene-2-carboxamide
CID 4895118

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide (CID 2899236) is N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The InChIKey is LEAKDEUMCOOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-5-33-21-9-7-6-8-20(21)29-25(32)23-19-11-10-18(27(2,3)4)16-22(19)34-26(23)30-24(31)17-12-14-28-15-13-17/h6-9,12-15,18H,5,10-11,16H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 2899236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).