N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H25ClN2O3S — CID 22549401

IUPACN-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1Cl
InChIInChI=1S/C26H25ClN2O3S/c1-32-21-13-12-16(15-20(21)27)28-25(30)23-18-9-4-5-10-19(18)26(31)29(17-7-2-3-8-17)24(23)22-11-6-14-33-22/h4-6,9-15,17,23-24H,2-3,7-8H2,1H3,(H,28,30)
InChIKeySJXHACCCNQDVOZ-UHFFFAOYSA-N
MW481.02 g/mol
LogP6.27
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549401) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549401
Molecular FormulaC26H25ClN2O3S
Molecular Weight481.02 g/mol
Exact Mass480.13
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1Cl
InChIInChI=1S/C26H25ClN2O3S/c1-32-21-13-12-16(15-20(21)27)28-25(30)23-18-9-4-5-10-19(18)26(31)29(17-7-2-3-8-17)24(23)22-11-6-14-33-22/h4-6,9-15,17,23-24H,2-3,7-8H2,1H3,(H,28,30)
InChIKeySJXHACCCNQDVOZ-UHFFFAOYSA-N
XLogP6.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549401) is N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SJXHACCCNQDVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c1-32-21-13-12-16(15-20(21)27)28-25(30)23-18-9-4-5-10-19(18)26(31)29(17-7-2-3-8-17)24(23)22-11-6-14-33-22/h4-6,9-15,17,23-24H,2-3,7-8H2,1H3,(H,28,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).