(3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide

C18H17ClN2O3 — CID 124617780

IUPAC(3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1cc2c(cc1C)[C@H](C(=O)Nc1cc(C(N)=O)ccc1Cl)CO2
InChIInChI=1S/C18H17ClN2O3/c1-9-5-12-13(8-24-16(12)6-10(9)2)18(23)21-15-7-11(17(20)22)3-4-14(15)19/h3-7,13H,8H2,1-2H3,(H2,20,22)(H,21,23)/t13-/m1/s1
InChIKeyHQRJGQPBVUYOJJ-CYBMUJFWSA-N
MW344.80 g/mol
LogP3.17
Rot. Bonds3

About (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 124617780) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID124617780
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1cc2c(cc1C)[C@H](C(=O)Nc1cc(C(N)=O)ccc1Cl)CO2
InChIInChI=1S/C18H17ClN2O3/c1-9-5-12-13(8-24-16(12)6-10(9)2)18(23)21-15-7-11(17(20)22)3-4-14(15)19/h3-7,13H,8H2,1-2H3,(H2,20,22)(H,21,23)/t13-/m1/s1
InChIKeyHQRJGQPBVUYOJJ-CYBMUJFWSA-N
XLogP3.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide (CID 124617780) is (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide is Cc1cc2c(cc1C)[C@H](C(=O)Nc1cc(C(N)=O)ccc1Cl)CO2.
What is the InChIKey of (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is HQRJGQPBVUYOJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-9-5-12-13(8-24-16(12)6-10(9)2)18(23)21-15-7-11(17(20)22)3-4-14(15)19/h3-7,13H,8H2,1-2H3,(H2,20,22)(H,21,23)/t13-/m1/s1.
What are the key properties of (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-carbamoyl-2-chlorophenyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 124617780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).