N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide

C24H18N2O5S — CID 87482746

IUPACN-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide
SMILESCOc1cc(NC(=O)N(S)C(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C24H18N2O5S/c1-30-21-14-17(25-24(29)26(32)22(27)15-7-3-2-4-8-15)11-12-18(21)19-13-16-9-5-6-10-20(16)31-23(19)28/h2-14,32H,1H3,(H,25,29)
InChIKeyJUNWYMSDUCNKKJ-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.99
Rot. Bonds4

About N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide

N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide (PubChem CID 87482746) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide
PubChem CID87482746
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC NameN-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide
SMILESCOc1cc(NC(=O)N(S)C(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C24H18N2O5S/c1-30-21-14-17(25-24(29)26(32)22(27)15-7-3-2-4-8-15)11-12-18(21)19-13-16-9-5-6-10-20(16)31-23(19)28/h2-14,32H,1H3,(H,25,29)
InChIKeyJUNWYMSDUCNKKJ-UHFFFAOYSA-N
XLogP4.99
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1256387
5-chloro-2-methoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3889487
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 28675598
2-methoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1378119
N-[2-methoxy-4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 2958483
(2R)-2-(2,4-dichlorophenoxy)-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]propanamide
CID 26020802
5-(2,3-dichlorophenyl)-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide
CID 17117762
N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide
CID 3814558
(E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17115785
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3440474

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide?
The IUPAC name of N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide (CID 87482746) is N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide.
What is the SMILES notation for N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide?
The canonical SMILES for N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide is COc1cc(NC(=O)N(S)C(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide?
The InChIKey is JUNWYMSDUCNKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-30-21-14-17(25-24(29)26(32)22(27)15-7-3-2-4-8-15)11-12-18(21)19-13-16-9-5-6-10-20(16)31-23(19)28/h2-14,32H,1H3,(H,25,29).
What are the key properties of N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide?
N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide has a molecular weight of 446.48 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide is sourced from PubChem (CID 87482746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).