8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one

C23H19N3O5S — CID 46256198

IUPAC8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one
SMILESCc1ccc2oc(=O)c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)sc3c2c1
InChIInChI=1S/C23H19N3O5S/c1-14-2-7-19-17(12-14)21-18(23(28)31-19)13-20(32-21)22(27)25-10-8-24(9-11-25)15-3-5-16(6-4-15)26(29)30/h2-7,12-13H,8-11H2,1H3
InChIKeyIHMOQQFAXWGCDL-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.19
Rot. Bonds3

About 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one

8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one (PubChem CID 46256198) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one.

Molecular Properties

Compound Name8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one
PubChem CID46256198
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one
SMILESCc1ccc2oc(=O)c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)sc3c2c1
InChIInChI=1S/C23H19N3O5S/c1-14-2-7-19-17(12-14)21-18(23(28)31-19)13-20(32-21)22(27)25-10-8-24(9-11-25)15-3-5-16(6-4-15)26(29)30/h2-7,12-13H,8-11H2,1H3
InChIKeyIHMOQQFAXWGCDL-UHFFFAOYSA-N
XLogP4.19
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
(4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970245
8-methyl-2-(4-phenylpiperazine-1-carbonyl)-5H-thieno[3,2-c]quinolin-4-one
CID 15987691
6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55753644
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(7-methylimidazo[1,2-a]pyridin-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26781814
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2889798
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one?
The IUPAC name of 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one (CID 46256198) is 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one.
What is the SMILES notation for 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one?
The canonical SMILES for 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one is Cc1ccc2oc(=O)c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)sc3c2c1.
What is the InChIKey of 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one?
The InChIKey is IHMOQQFAXWGCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-14-2-7-19-17(12-14)21-18(23(28)31-19)13-20(32-21)22(27)25-10-8-24(9-11-25)15-3-5-16(6-4-15)26(29)30/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one?
8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one has a molecular weight of 449.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one is sourced from PubChem (CID 46256198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).