7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide

C20H14ClN3O3S — CID 46439366

IUPAC7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)oc2c(Cl)cccc12
InChIInChI=1S/C20H14ClN3O3S/c1-11-14-3-2-4-15(21)17(14)27-16(11)19(26)23-13-7-5-12(6-8-13)18(25)24-20-22-9-10-28-20/h2-10H,1H3,(H,23,26)(H,22,24,25)
InChIKeyAGXISAQYSMQURI-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.36
Rot. Bonds4

About 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide

7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 46439366) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID46439366
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)oc2c(Cl)cccc12
InChIInChI=1S/C20H14ClN3O3S/c1-11-14-3-2-4-15(21)17(14)27-16(11)19(26)23-13-7-5-12(6-8-13)18(25)24-20-22-9-10-28-20/h2-10H,1H3,(H,23,26)(H,22,24,25)
InChIKeyAGXISAQYSMQURI-UHFFFAOYSA-N
XLogP5.36
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide (CID 46439366) is 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)oc2c(Cl)cccc12.
What is the InChIKey of 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is AGXISAQYSMQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-11-14-3-2-4-15(21)17(14)27-16(11)19(26)23-13-7-5-12(6-8-13)18(25)24-20-22-9-10-28-20/h2-10H,1H3,(H,23,26)(H,22,24,25).
What are the key properties of 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide?
7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46439366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).