3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide

C24H13Cl2NO3S — CID 2222008

IUPAC3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C24H13Cl2NO3S/c25-18-12-14(27-23(28)22-21(26)16-6-2-4-8-20(16)31-22)9-10-15(18)17-11-13-5-1-3-7-19(13)30-24(17)29/h1-12H,(H,27,28)
InChIKeyUFYIZXGRUCEVMV-UHFFFAOYSA-N
MW466.35 g/mol
LogP7.23
Rot. Bonds3

About 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2222008) has the molecular formula C24H13Cl2NO3S and a molecular weight of 466.35 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID2222008
Molecular FormulaC24H13Cl2NO3S
Molecular Weight466.35 g/mol
Exact Mass465.00
IUPAC Name3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C24H13Cl2NO3S/c25-18-12-14(27-23(28)22-21(26)16-6-2-4-8-20(16)31-22)9-10-15(18)17-11-13-5-1-3-7-19(13)30-24(17)29/h1-12H,(H,27,28)
InChIKeyUFYIZXGRUCEVMV-UHFFFAOYSA-N
XLogP7.23
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3915161
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3440474
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-2-naphthalen-1-yloxyacetamide
CID 3635368
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
CID 2229836
4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 5026512
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
CID 4562851
3-chloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-benzothiophene-2-carboxamide
CID 1322308
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4674669
3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 2274949
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 5094011

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 2222008) is 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UFYIZXGRUCEVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2NO3S/c25-18-12-14(27-23(28)22-21(26)16-6-2-4-8-20(16)31-22)9-10-15(18)17-11-13-5-1-3-7-19(13)30-24(17)29/h1-12H,(H,27,28).
What are the key properties of 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 466.35 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2222008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).