N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide

C23H18N2O3S2 — CID 87658393

IUPACN-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(OCc2ccccc2)c1)N(S)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C23H18N2O3S2/c26-22(21-13-17-9-4-5-12-20(17)30-21)25(29)23(27)24-18-10-6-11-19(14-18)28-15-16-7-2-1-3-8-16/h1-14,29H,15H2,(H,24,27)
InChIKeyFOPNXTVYVCSUMX-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.00
Rot. Bonds5

About N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide

N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide (PubChem CID 87658393) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide
PubChem CID87658393
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC NameN-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(OCc2ccccc2)c1)N(S)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C23H18N2O3S2/c26-22(21-13-17-9-4-5-12-20(17)30-21)25(29)23(27)24-18-10-6-11-19(14-18)28-15-16-7-2-1-3-8-16/h1-14,29H,15H2,(H,24,27)
InChIKeyFOPNXTVYVCSUMX-UHFFFAOYSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-phenylmethoxyphenyl)phenyl]-1-benzothiophene-2-carboxamide
CID 142723863
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 17397125
4-chloro-N-(3-phenylmethoxyphenyl)butanamide
CID 17161005
2-[benzyl(methyl)amino]-N-(3-phenylmethoxyphenyl)acetamide
CID 54808615
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-1-benzothiophene-2-carboxamide
CID 100630059
N-[3-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]benzamide
CID 110006010
(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 72912891
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
(3-phenylmethoxyphenyl)sulfamic acid
CID 10193116
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide (CID 87658393) is N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(OCc2ccccc2)c1)N(S)C(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide?
The InChIKey is FOPNXTVYVCSUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c26-22(21-13-17-9-4-5-12-20(17)30-21)25(29)23(27)24-18-10-6-11-19(14-18)28-15-16-7-2-1-3-8-16/h1-14,29H,15H2,(H,24,27).
What are the key properties of N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide?
N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenylmethoxyphenyl)carbamoyl]-N-sulfanyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87658393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).