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

C25H14Cl3NO4S — CID 18848131

IUPAC3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1Cl
InChIInChI=1S/C25H14Cl3NO4S/c1-32-18-9-6-12(10-16(18)27)22(30)23-21(14-4-2-3-5-17(14)33-23)29-25(31)24-20(28)15-8-7-13(26)11-19(15)34-24/h2-11H,1H3,(H,29,31)
InChIKeyPCVANEGEWWNEKR-UHFFFAOYSA-N
MW530.82 g/mol
LogP8.10
Rot. Bonds5

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

3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 18848131) has the molecular formula C25H14Cl3NO4S and a molecular weight of 530.82 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID18848131
Molecular FormulaC25H14Cl3NO4S
Molecular Weight530.82 g/mol
Exact Mass528.97
IUPAC Name3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1Cl
InChIInChI=1S/C25H14Cl3NO4S/c1-32-18-9-6-12(10-16(18)27)22(30)23-21(14-4-2-3-5-17(14)33-23)29-25(31)24-20(28)15-8-7-13(26)11-19(15)34-24/h2-11H,1H3,(H,29,31)
InChIKeyPCVANEGEWWNEKR-UHFFFAOYSA-N
XLogP8.10
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
CID 18848145
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-fluorobenzamide
CID 18848021
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 35339570
4-chloro-N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829839
[2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate
CID 18883737
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide
CID 1423526
N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829831
3,5-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-hexoxybenzamide
CID 18848207
(3-chloro-4-methoxyphenyl)-[3-[(2-chlorophenyl)methylamino]-1-benzofuran-2-yl]methanone
CID 110826567
3-butoxy-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848018
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(5-methoxy-1-benzofuran-3-yl)acetamide
CID 18860891
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-fluorophenoxy)propanamide
CID 18848000

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide (CID 18848131) is 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide is COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1Cl.
What is the InChIKey of 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is PCVANEGEWWNEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl3NO4S/c1-32-18-9-6-12(10-16(18)27)22(30)23-21(14-4-2-3-5-17(14)33-23)29-25(31)24-20(28)15-8-7-13(26)11-19(15)34-24/h2-11H,1H3,(H,29,31).
What are the key properties of 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 530.82 g/mol, XLogP of 8.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18848131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).