2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide

C21H20ClN5O2S — CID 122431463

IUPAC2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C21H20ClN5O2S/c1-2-29-17-11-16(18-7-8-19(22)30-18)26-15-10-13(5-6-14(15)17)21(28)23-9-3-4-20-24-12-25-27-20/h5-8,10-12H,2-4,9H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyOXRXFKFQOHQTAI-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.50
Rot. Bonds8

About 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide

2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122431463) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122431463
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C21H20ClN5O2S/c1-2-29-17-11-16(18-7-8-19(22)30-18)26-15-10-13(5-6-14(15)17)21(28)23-9-3-4-20-24-12-25-27-20/h5-8,10-12H,2-4,9H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyOXRXFKFQOHQTAI-UHFFFAOYSA-N
XLogP4.50
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122431463) is 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is OXRXFKFQOHQTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-2-29-17-11-16(18-7-8-19(22)30-18)26-15-10-13(5-6-14(15)17)21(28)23-9-3-4-20-24-12-25-27-20/h5-8,10-12H,2-4,9H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).