N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide

C20H14ClNO4S — CID 4207762

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc2c(=O)oc3ccccc3c2s1
InChIInChI=1S/C20H14ClNO4S/c1-10-7-14(16(25-2)9-13(10)21)22-19(23)17-8-12-18(27-17)11-5-3-4-6-15(11)26-20(12)24/h3-9H,1-2H3,(H,22,23)
InChIKeyLARGPSHMXRZISW-UHFFFAOYSA-N
MW399.86 g/mol
LogP5.23
Rot. Bonds3

About N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide

N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 4207762) has the molecular formula C20H14ClNO4S and a molecular weight of 399.86 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID4207762
Molecular FormulaC20H14ClNO4S
Molecular Weight399.86 g/mol
Exact Mass399.03
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc2c(=O)oc3ccccc3c2s1
InChIInChI=1S/C20H14ClNO4S/c1-10-7-14(16(25-2)9-13(10)21)22-19(23)17-8-12-18(27-17)11-5-3-4-6-15(11)26-20(12)24/h3-9H,1-2H3,(H,22,23)
InChIKeyLARGPSHMXRZISW-UHFFFAOYSA-N
XLogP5.23
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.86
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 4207762) is N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)c1cc2c(=O)oc3ccccc3c2s1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is LARGPSHMXRZISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO4S/c1-10-7-14(16(25-2)9-13(10)21)22-19(23)17-8-12-18(27-17)11-5-3-4-6-15(11)26-20(12)24/h3-9H,1-2H3,(H,22,23).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 399.86 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 4207762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).