N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H26N2O3S — CID 3698937

IUPACN-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H26N2O3S/c1-2-30-20-14-8-7-13-19(20)26-24(29)23-18-12-6-9-15-21(18)31-25(23)27-22(28)16-17-10-4-3-5-11-17/h3-5,7-8,10-11,13-14H,2,6,9,12,15-16H2,1H3,(H,26,29)(H,27,28)
InChIKeyUPIOECPDPNYWHL-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.46
Rot. Bonds7

About N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3698937) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3698937
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H26N2O3S/c1-2-30-20-14-8-7-13-19(20)26-24(29)23-18-12-6-9-15-21(18)31-25(23)27-22(28)16-17-10-4-3-5-11-17/h3-5,7-8,10-11,13-14H,2,6,9,12,15-16H2,1H3,(H,26,29)(H,27,28)
InChIKeyUPIOECPDPNYWHL-UHFFFAOYSA-N
XLogP5.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-methyl-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9847845
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 675881
2-(3-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 961926
2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1284316
2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
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CID 1116978
N-(2-Ethoxyphenyl)-4,5-dimethyl-3-thiophenecarboxamide
CID 1245175
N-(4-methoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047277
N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2891650
2-{[2-(3-chlorophenoxy)propanoyl]amino}-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3396289
N-(2-Methoxyphenyl)-6-methyl-2-{[(5-methylfuran-2-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4285124
N-(2-ethoxyphenyl)-2-{[(3-methylphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4587148

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3698937) is N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UPIOECPDPNYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-2-30-20-14-8-7-13-19(20)26-24(29)23-18-12-6-9-15-21(18)31-25(23)27-22(28)16-17-10-4-3-5-11-17/h3-5,7-8,10-11,13-14H,2,6,9,12,15-16H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3698937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).