4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide

C21H23ClN2OS — CID 92666311

IUPAC4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide
SMILESCc1ccc2nc(Cl)c3cc(C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)sc3c2c1
InChIInChI=1S/C21H23ClN2OS/c1-11-7-8-17-14(9-11)19-15(20(22)23-17)10-18(26-19)21(25)24-16-6-4-5-12(2)13(16)3/h7-10,12-13,16H,4-6H2,1-3H3,(H,24,25)/t12-,13-,16-/m1/s1
InChIKeySKTWPSLIDRWTQS-XJKCOSOUSA-N
MW386.95 g/mol
LogP5.97
Rot. Bonds2

About 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide

4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide (PubChem CID 92666311) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide
PubChem CID92666311
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide
SMILESCc1ccc2nc(Cl)c3cc(C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)sc3c2c1
InChIInChI=1S/C21H23ClN2OS/c1-11-7-8-17-14(9-11)19-15(20(22)23-17)10-18(26-19)21(25)24-16-6-4-5-12(2)13(16)3/h7-10,12-13,16H,4-6H2,1-3H3,(H,24,25)/t12-,13-,16-/m1/s1
InChIKeySKTWPSLIDRWTQS-XJKCOSOUSA-N
XLogP5.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide (CID 92666311) is 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide is Cc1ccc2nc(Cl)c3cc(C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)sc3c2c1.
What is the InChIKey of 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is SKTWPSLIDRWTQS-XJKCOSOUSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-11-7-8-17-14(9-11)19-15(20(22)23-17)10-18(26-19)21(25)24-16-6-4-5-12(2)13(16)3/h7-10,12-13,16H,4-6H2,1-3H3,(H,24,25)/t12-,13-,16-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide?
4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 386.95 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 92666311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).