1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one

C45H34N8O6S4 — CID 158658002

IUPAC1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCc1nc(-c2ccc(C3N(C)c4ccc([N+](=O)[O-])cc4C(=O)N3c3ccccc3)s2)cs1.Cc1nc(-c2ccc(C3Nc4ccc([N+](=O)[O-])cc4C(=O)N3c3ccccc3)s2)cs1
InChIInChI=1S/C23H18N4O3S2.C22H16N4O3S2/c1-14-24-18(13-31-14)20-10-11-21(32-20)22-25(2)19-9-8-16(27(29)30)12-17(19)23(28)26(22)15-6-4-3-5-7-15;1-13-23-18(12-30-13)19-9-10-20(31-19)21-24-17-8-7-15(26(28)29)11-16(17)22(27)25(21)14-5-3-2-4-6-14/h3-13,22H,1-2H3;2-12,21,24H,1H3
InChIKeyICJWDSSFJRMJDW-UHFFFAOYSA-N
MW911.08 g/mol
LogP11.74
Rot. Bonds8

About 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one

1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one (PubChem CID 158658002) has the molecular formula C45H34N8O6S4 and a molecular weight of 911.08 g/mol. Its IUPAC name is 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one
PubChem CID158658002
Molecular FormulaC45H34N8O6S4
Molecular Weight911.08 g/mol
Exact Mass910.15
IUPAC Name1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCc1nc(-c2ccc(C3N(C)c4ccc([N+](=O)[O-])cc4C(=O)N3c3ccccc3)s2)cs1.Cc1nc(-c2ccc(C3Nc4ccc([N+](=O)[O-])cc4C(=O)N3c3ccccc3)s2)cs1
InChIInChI=1S/C23H18N4O3S2.C22H16N4O3S2/c1-14-24-18(13-31-14)20-10-11-21(32-20)22-25(2)19-9-8-16(27(29)30)12-17(19)23(28)26(22)15-6-4-3-5-7-15;1-13-23-18(12-30-13)19-9-10-20(31-19)21-24-17-8-7-15(26(28)29)11-16(17)22(27)25(21)14-5-3-2-4-6-14/h3-13,22H,1-2H3;2-12,21,24H,1H3
InChIKeyICJWDSSFJRMJDW-UHFFFAOYSA-N
XLogP11.74
TPSA167.95 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.08
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one (CID 158658002) is 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one is Cc1nc(-c2ccc(C3N(C)c4ccc([N+](=O)[O-])cc4C(=O)N3c3ccccc3)s2)cs1.Cc1nc(-c2ccc(C3Nc4ccc([N+](=O)[O-])cc4C(=O)N3c3ccccc3)s2)cs1.
What is the InChIKey of 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one?
The InChIKey is ICJWDSSFJRMJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S2.C22H16N4O3S2/c1-14-24-18(13-31-14)20-10-11-21(32-20)22-25(2)19-9-8-16(27(29)30)12-17(19)23(28)26(22)15-6-4-3-5-7-15;1-13-23-18(12-30-13)19-9-10-20(31-19)21-24-17-8-7-15(26(28)29)11-16(17)22(27)25(21)14-5-3-2-4-6-14/h3-13,22H,1-2H3;2-12,21,24H,1H3.
What are the key properties of 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one?
1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one has a molecular weight of 911.08 g/mol, XLogP of 11.74, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-2H-quinazolin-4-one;2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-6-nitro-3-phenyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 158658002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).