N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C23H20N2O4S — CID 87660083

IUPACN-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NC(=O)N(S)c1cccc(OCc2ccccc2)c1)C1Cc2ccccc2O1
InChIInChI=1S/C23H20N2O4S/c26-22(21-13-17-9-4-5-12-20(17)29-21)24-23(27)25(30)18-10-6-11-19(14-18)28-15-16-7-2-1-3-8-16/h1-12,14,21,30H,13,15H2,(H,24,26,27)
InChIKeySVUITNUQGIUZKO-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.16
Rot. Bonds5

About N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 87660083) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID87660083
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC NameN-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NC(=O)N(S)c1cccc(OCc2ccccc2)c1)C1Cc2ccccc2O1
InChIInChI=1S/C23H20N2O4S/c26-22(21-13-17-9-4-5-12-20(17)29-21)24-23(27)25(30)18-10-6-11-19(14-18)28-15-16-7-2-1-3-8-16/h1-12,14,21,30H,13,15H2,(H,24,26,27)
InChIKeySVUITNUQGIUZKO-UHFFFAOYSA-N
XLogP4.16
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.16
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

(2R)-N-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxamide
CID 32578805
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
(2S)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9079755
(2R)-N-(4-phenoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9074346
N-[[3-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43589376
N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55904380
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114307272
1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea
CID 95143354
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083429
N-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133406
N-[4-(N-methylanilino)butyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60566180
N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47153707

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 87660083) is N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NC(=O)N(S)c1cccc(OCc2ccccc2)c1)C1Cc2ccccc2O1.
What is the InChIKey of N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is SVUITNUQGIUZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-22(21-13-17-9-4-5-12-20(17)29-21)24-23(27)25(30)18-10-6-11-19(14-18)28-15-16-7-2-1-3-8-16/h1-12,14,21,30H,13,15H2,(H,24,26,27).
What are the key properties of N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87660083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).