N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide

C28H29N3O2S — CID 1457133

IUPACN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide
SMILESCc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1
InChIInChI=1S/C28H29N3O2S/c1-17-11-12-18(2)23(13-17)31(16-25(32)29-22-9-4-5-10-22)28(33)24-15-21-14-20-8-6-7-19(3)26(20)30-27(21)34-24/h6-8,11-15,22H,4-5,9-10,16H2,1-3H3,(H,29,32)
InChIKeyRVVBRSJFLPNGQV-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.08
Rot. Bonds5

About N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide

N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 1457133) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide
PubChem CID1457133
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide
SMILESCc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1
InChIInChI=1S/C28H29N3O2S/c1-17-11-12-18(2)23(13-17)31(16-25(32)29-22-9-4-5-10-22)28(33)24-15-21-14-20-8-6-7-19(3)26(20)30-27(21)34-24/h6-8,11-15,22H,4-5,9-10,16H2,1-3H3,(H,29,32)
InChIKeyRVVBRSJFLPNGQV-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-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide (CID 1457133) is N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide is Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is RVVBRSJFLPNGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-17-11-12-18(2)23(13-17)31(16-25(32)29-22-9-4-5-10-22)28(33)24-15-21-14-20-8-6-7-19(3)26(20)30-27(21)34-24/h6-8,11-15,22H,4-5,9-10,16H2,1-3H3,(H,29,32).
What are the key properties of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide?
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-8-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-(2,5-dimethylphenyl)-8-methylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 1457133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).