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

C25H26N2O3S — CID 1047293

IUPACN-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C25H26N2O3S/c1-2-30-19-14-12-18(13-15-19)26-24(29)23-20-10-6-7-11-21(20)31-25(23)27-22(28)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3,(H,26,29)(H,27,28)
InChIKeyKFXDNMCCYIGLPT-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.46
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1047293) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1047293
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C25H26N2O3S/c1-2-30-19-14-12-18(13-15-19)26-24(29)23-20-10-6-7-11-21(20)31-25(23)27-22(28)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3,(H,26,29)(H,27,28)
InChIKeyKFXDNMCCYIGLPT-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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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1047293) is N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KFXDNMCCYIGLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-2-30-19-14-12-18(13-15-19)26-24(29)23-20-10-6-7-11-21(20)31-25(23)27-22(28)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-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-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1047293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).