N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide

C20H17NO3S2 — CID 27842518

IUPACN-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cccc(C2SCCCS2)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H17NO3S2/c22-18(16-12-13-5-1-2-8-17(13)24-19(16)23)21-15-7-3-6-14(11-15)20-25-9-4-10-26-20/h1-3,5-8,11-12,20H,4,9-10H2,(H,21,22)
InChIKeyAYLYJLZVOZBNQK-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.91
Rot. Bonds3

About N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide

N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 27842518) has the molecular formula C20H17NO3S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID27842518
Molecular FormulaC20H17NO3S2
Molecular Weight383.49 g/mol
Exact Mass383.06
IUPAC NameN-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cccc(C2SCCCS2)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H17NO3S2/c22-18(16-12-13-5-1-2-8-17(13)24-19(16)23)21-15-7-3-6-14(11-15)20-25-9-4-10-26-20/h1-3,5-8,11-12,20H,4,9-10H2,(H,21,22)
InChIKeyAYLYJLZVOZBNQK-UHFFFAOYSA-N
XLogP4.91
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060
N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide
CID 2732913
N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide
CID 3566147
2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990
N-(2,6-difluorophenyl)-2-oxochromene-3-carboxamide
CID 42618006
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443
N-(2-methyl-4-pyridinyl)-2-oxochromene-3-carboxamide
CID 110757271
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxochromene-3-carboxamide
CID 4127819

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide (CID 27842518) is N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide is O=C(Nc1cccc(C2SCCCS2)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is AYLYJLZVOZBNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S2/c22-18(16-12-13-5-1-2-8-17(13)24-19(16)23)21-15-7-3-6-14(11-15)20-25-9-4-10-26-20/h1-3,5-8,11-12,20H,4,9-10H2,(H,21,22).
What are the key properties of N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide?
N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 27842518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).