(4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate

C22H17NO3S — CID 55487595

IUPAC(4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESO=C(Nc1ccc(OC(=O)C2Cc3ccccc3S2)cc1)c1ccccc1
InChIInChI=1S/C22H17NO3S/c24-21(15-6-2-1-3-7-15)23-17-10-12-18(13-11-17)26-22(25)20-14-16-8-4-5-9-19(16)27-20/h1-13,20H,14H2,(H,23,24)
InChIKeyNYYOUVURBQEYCC-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.56
Rot. Bonds4

About (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate

(4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 55487595) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID55487595
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name(4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESO=C(Nc1ccc(OC(=O)C2Cc3ccccc3S2)cc1)c1ccccc1
InChIInChI=1S/C22H17NO3S/c24-21(15-6-2-1-3-7-15)23-17-10-12-18(13-11-17)26-22(25)20-14-16-8-4-5-9-19(16)27-20/h1-13,20H,14H2,(H,23,24)
InChIKeyNYYOUVURBQEYCC-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) cyclopentanecarboxylate
CID 26191011
(4-benzamidophenyl) benzoate
CID 569583
N'-benzoyl-2,3-dihydro-1-benzothiophene-2-carbohydrazide
CID 51309523
(4-benzamidophenyl) acetate
CID 34734144
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 97082979
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223
2-(4-benzamidophenoxy)acetic acid
CID 3830392
(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60526495
[4-[[3,5-bis[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoyl]amino]phenyl] phenyl carbonate
CID 118047320
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55901197
(4-benzamidophenyl)carbamic acid
CID 18543096

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate (CID 55487595) is (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate is O=C(Nc1ccc(OC(=O)C2Cc3ccccc3S2)cc1)c1ccccc1.
What is the InChIKey of (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is NYYOUVURBQEYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c24-21(15-6-2-1-3-7-15)23-17-10-12-18(13-11-17)26-22(25)20-14-16-8-4-5-9-19(16)27-20/h1-13,20H,14H2,(H,23,24).
What are the key properties of (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate?
(4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55487595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).