N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide

C28H29N3O2S — CID 3219077

IUPACN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide
SMILESCc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4cccc(C)c4C)sc3nc2c1
InChIInChI=1S/C28H29N3O2S/c1-17-11-12-20-14-21-15-25(34-27(21)30-23(20)13-17)28(33)31(24-10-6-7-18(2)19(24)3)16-26(32)29-22-8-4-5-9-22/h6-7,10-15,22H,4-5,8-9,16H2,1-3H3,(H,29,32)
InChIKeyAKVYQAPYRRIUEY-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.08
Rot. Bonds5

About N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide

N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 3219077) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide
PubChem CID3219077
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide
SMILESCc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4cccc(C)c4C)sc3nc2c1
InChIInChI=1S/C28H29N3O2S/c1-17-11-12-20-14-21-15-25(34-27(21)30-23(20)13-17)28(33)31(24-10-6-7-18(2)19(24)3)16-26(32)29-22-8-4-5-9-22/h6-7,10-15,22H,4-5,8-9,16H2,1-3H3,(H,29,32)
InChIKeyAKVYQAPYRRIUEY-UHFFFAOYSA-N
XLogP6.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide (CID 3219077) is N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide is Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4cccc(C)c4C)sc3nc2c1.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is AKVYQAPYRRIUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-17-11-12-20-14-21-15-25(34-27(21)30-23(20)13-17)28(33)31(24-10-6-7-18(2)19(24)3)16-26(32)29-22-8-4-5-9-22/h6-7,10-15,22H,4-5,8-9,16H2,1-3H3,(H,29,32).
What are the key properties of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide?
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 3219077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).