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

C23H24ClN5OS — CID 122431648

IUPAC2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide
SMILESCC(C)Cc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C23H24ClN5OS/c1-14(2)12-17-16-6-5-15(23(30)27-9-3-4-21-25-10-11-26-21)13-18(16)29-22(28-17)19-7-8-20(24)31-19/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyIFPPVGJPYGSYLS-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.30
Rot. Bonds8

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

2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide (PubChem CID 122431648) has the molecular formula C23H24ClN5OS and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide
PubChem CID122431648
Molecular FormulaC23H24ClN5OS
Molecular Weight454.00 g/mol
Exact Mass453.14
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide
SMILESCC(C)Cc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C23H24ClN5OS/c1-14(2)12-17-16-6-5-15(23(30)27-9-3-4-21-25-10-11-26-21)13-18(16)29-22(28-17)19-7-8-20(24)31-19/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyIFPPVGJPYGSYLS-UHFFFAOYSA-N
XLogP5.30
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.30
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)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide (CID 122431648) is 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide is CC(C)Cc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide?
The InChIKey is IFPPVGJPYGSYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5OS/c1-14(2)12-17-16-6-5-15(23(30)27-9-3-4-21-25-10-11-26-21)13-18(16)29-22(28-17)19-7-8-20(24)31-19/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,25,26)(H,27,30).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide has a molecular weight of 454.00 g/mol, XLogP of 5.30, 8 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)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methylpropyl)quinazoline-7-carboxamide is sourced from PubChem (CID 122431648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).