2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide

C21H20ClN5OS — CID 122423954

IUPAC2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
SMILESCCc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C21H20ClN5OS/c1-2-15-14-6-5-13(21(28)25-9-3-4-19-23-10-11-24-19)12-16(14)27-20(26-15)17-7-8-18(22)29-17/h5-8,10-12H,2-4,9H2,1H3,(H,23,24)(H,25,28)
InChIKeyXVHHBBLIBFODJF-UHFFFAOYSA-N
MW425.95 g/mol
LogP4.66
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide

2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide (PubChem CID 122423954) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
PubChem CID122423954
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
SMILESCCc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C21H20ClN5OS/c1-2-15-14-6-5-13(21(28)25-9-3-4-19-23-10-11-24-19)12-16(14)27-20(26-15)17-7-8-18(22)29-17/h5-8,10-12H,2-4,9H2,1H3,(H,23,24)(H,25,28)
InChIKeyXVHHBBLIBFODJF-UHFFFAOYSA-N
XLogP4.66
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide (CID 122423954) is 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide is CCc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
The InChIKey is XVHHBBLIBFODJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-2-15-14-6-5-13(21(28)25-9-3-4-19-23-10-11-24-19)12-16(14)27-20(26-15)17-7-8-18(22)29-17/h5-8,10-12H,2-4,9H2,1H3,(H,23,24)(H,25,28).
What are the key properties of 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide?
2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide has a molecular weight of 425.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-4-ethyl-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide is sourced from PubChem (CID 122423954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).