3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one

C19H15N5O4S — CID 8025748

IUPAC3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1-c1nccs1
InChIInChI=1S/C19H15N5O4S/c1-11-7-15(12(2)23(11)19-20-5-6-29-19)17(25)9-22-10-21-16-8-13(24(27)28)3-4-14(16)18(22)26/h3-8,10H,9H2,1-2H3
InChIKeyVDNQBVGPOCUNCJ-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.05
Rot. Bonds5

About 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one

3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one (PubChem CID 8025748) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
PubChem CID8025748
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1-c1nccs1
InChIInChI=1S/C19H15N5O4S/c1-11-7-15(12(2)23(11)19-20-5-6-29-19)17(25)9-22-10-21-16-8-13(24(27)28)3-4-14(16)18(22)26/h3-8,10H,9H2,1-2H3
InChIKeyVDNQBVGPOCUNCJ-UHFFFAOYSA-N
XLogP3.05
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5038051
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 8024362
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
CID 7865562
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 30995061
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265511
3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5204585
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-[2-[5-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55448741
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
3-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 22830883
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one (CID 8025748) is 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one is Cc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1-c1nccs1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
The InChIKey is VDNQBVGPOCUNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S/c1-11-7-15(12(2)23(11)19-20-5-6-29-19)17(25)9-22-10-21-16-8-13(24(27)28)3-4-14(16)18(22)26/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one?
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one has a molecular weight of 409.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 8025748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).