ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate

C21H22ClN3O3S — CID 46256991

IUPACethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)CC1
InChIInChI=1S/C21H22ClN3O3S/c1-3-28-21(27)25-8-6-13(7-9-25)23-20(26)17-11-15-18(29-17)14-10-12(2)4-5-16(14)24-19(15)22/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,23,26)
InChIKeyAMOFNXPKLPPYKN-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.76
Rot. Bonds3

About ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 46256991) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID46256991
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Nameethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)CC1
InChIInChI=1S/C21H22ClN3O3S/c1-3-28-21(27)25-8-6-13(7-9-25)23-20(26)17-11-15-18(29-17)14-10-12(2)4-5-16(14)24-19(15)22/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,23,26)
InChIKeyAMOFNXPKLPPYKN-UHFFFAOYSA-N
XLogP4.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-8-methylthieno[3,2-c]quinoline-2-carboxamide
CID 92666311
4-chloro-N-cyclopentylthieno[3,2-c]quinoline-2-carboxamide
CID 6622571
ethyl 4-[(7-methoxythieno[2,3-b]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 46249798
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]piperidine-1-carboxylate
CID 2815508
ethyl 4-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate
CID 48590358
ethyl 4-[(4-methylfuro[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 5309684
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(7-methylfuro[2,3-b]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 45106120
ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
CID 58871854
N-(1-benzylpiperidin-4-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 20865560
ethyl 4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 113204728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate (CID 46256991) is ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)CC1.
What is the InChIKey of ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is AMOFNXPKLPPYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-3-28-21(27)25-8-6-13(7-9-25)23-20(26)17-11-15-18(29-17)14-10-12(2)4-5-16(14)24-19(15)22/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 431.95 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 46256991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).