[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine

C23H16Cl2N8S — CID 10164355

IUPAC[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine
SMILESCn1cncc1C(N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)c1ccc(Cl)s1
InChIInChI=1S/C23H16Cl2N8S/c1-32-12-27-11-18(32)23(26,19-7-8-20(25)34-19)14-5-6-17-16(10-14)21(13-3-2-4-15(24)9-13)28-22-29-30-31-33(17)22/h2-12H,26H2,1H3
InChIKeyXGLRFYSROXIPRP-UHFFFAOYSA-N
MW507.41 g/mol
LogP4.69
Rot. Bonds4

About [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine

[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine (PubChem CID 10164355) has the molecular formula C23H16Cl2N8S and a molecular weight of 507.41 g/mol. Its IUPAC name is [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine
PubChem CID10164355
Molecular FormulaC23H16Cl2N8S
Molecular Weight507.41 g/mol
Exact Mass506.06
IUPAC Name[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine
SMILESCn1cncc1C(N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)c1ccc(Cl)s1
InChIInChI=1S/C23H16Cl2N8S/c1-32-12-27-11-18(32)23(26,19-7-8-20(25)34-19)14-5-6-17-16(10-14)21(13-3-2-4-15(24)9-13)28-22-29-30-31-33(17)22/h2-12H,26H2,1H3
InChIKeyXGLRFYSROXIPRP-UHFFFAOYSA-N
XLogP4.69
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine?
The IUPAC name of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine (CID 10164355) is [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine.
What is the SMILES notation for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine?
The canonical SMILES for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine is Cn1cncc1C(N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)c1ccc(Cl)s1.
What is the InChIKey of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine?
The InChIKey is XGLRFYSROXIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N8S/c1-32-12-27-11-18(32)23(26,19-7-8-20(25)34-19)14-5-6-17-16(10-14)21(13-3-2-4-15(24)9-13)28-22-29-30-31-33(17)22/h2-12H,26H2,1H3.
What are the key properties of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine?
[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine has a molecular weight of 507.41 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 10164355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).