N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide

C20H19NO5S — CID 154583838

IUPACN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC3(O)CCCc4sccc43)c(=O)oc12
InChIInChI=1S/C20H19NO5S/c1-25-15-5-2-4-12-10-13(19(23)26-17(12)15)18(22)21-11-20(24)8-3-6-16-14(20)7-9-27-16/h2,4-5,7,9-10,24H,3,6,8,11H2,1H3,(H,21,22)
InChIKeyVHZOJNTZKUUANU-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.82
Rot. Bonds4

About N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 154583838) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID154583838
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC NameN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC3(O)CCCc4sccc43)c(=O)oc12
InChIInChI=1S/C20H19NO5S/c1-25-15-5-2-4-12-10-13(19(23)26-17(12)15)18(22)21-11-20(24)8-3-6-16-14(20)7-9-27-16/h2,4-5,7,9-10,24H,3,6,8,11H2,1H3,(H,21,22)
InChIKeyVHZOJNTZKUUANU-UHFFFAOYSA-N
XLogP2.82
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2-oxo-N-[(5-thiophen-2-ylfuran-2-yl)methyl]chromene-3-carboxamide
CID 122264327
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-(2-hydroxy-2-naphthalen-1-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 90497338
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 121170131
8-methoxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]chromene-3-carboxamide
CID 26458989
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1246794
N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-2,3-dimethoxybenzamide
CID 95177159
2-chloro-6-fluoro-N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]benzamide
CID 154581663
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 71781600
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90581507
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 154583838) is N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCC3(O)CCCc4sccc43)c(=O)oc12.
What is the InChIKey of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is VHZOJNTZKUUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-25-15-5-2-4-12-10-13(19(23)26-17(12)15)18(22)21-11-20(24)8-3-6-16-14(20)7-9-27-16/h2,4-5,7,9-10,24H,3,6,8,11H2,1H3,(H,21,22).
What are the key properties of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 154583838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).