3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide

C25H14Cl2FNO3S — CID 18848145

IUPAC3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1F
InChIInChI=1S/C25H14Cl2FNO3S/c1-12-6-7-13(10-17(12)28)22(30)23-21(15-4-2-3-5-18(15)32-23)29-25(31)24-20(27)16-9-8-14(26)11-19(16)33-24/h2-11H,1H3,(H,29,31)
InChIKeyQSZQDJBJLMYSDW-UHFFFAOYSA-N
MW498.36 g/mol
LogP7.89
Rot. Bonds4

About 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 18848145) has the molecular formula C25H14Cl2FNO3S and a molecular weight of 498.36 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID18848145
Molecular FormulaC25H14Cl2FNO3S
Molecular Weight498.36 g/mol
Exact Mass497.01
IUPAC Name3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1F
InChIInChI=1S/C25H14Cl2FNO3S/c1-12-6-7-13(10-17(12)28)22(30)23-21(15-4-2-3-5-18(15)32-23)29-25(31)24-20(27)16-9-8-14(26)11-19(16)33-24/h2-11H,1H3,(H,29,31)
InChIKeyQSZQDJBJLMYSDW-UHFFFAOYSA-N
XLogP7.89
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
CID 18848131
2-(5-chloro-1-benzofuran-3-yl)-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]acetamide
CID 18861000
(3-fluoro-4-methylphenyl)-[3-(propan-2-ylamino)-1-benzofuran-2-yl]methanone
CID 110827099
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-benzofuran-2-carboxamide
CID 3456999
3-ethoxy-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848100
N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785513
2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-methoxyphenyl)ethanone
CID 110825664
N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-(4-fluorophenoxy)propanamide
CID 18848079
2-[(2-benzoyl-1-benzofuran-3-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830459
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-methylpropanamide
CID 4067766
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
3-[(3-chlorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 16817884

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide (CID 18848145) is 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide is Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1F.
What is the InChIKey of 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is QSZQDJBJLMYSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2FNO3S/c1-12-6-7-13(10-17(12)28)22(30)23-21(15-4-2-3-5-18(15)32-23)29-25(31)24-20(27)16-9-8-14(26)11-19(16)33-24/h2-11H,1H3,(H,29,31).
What are the key properties of 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 498.36 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18848145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).