[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C32H21ClN4O4S — CID 23822759

IUPAC[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)Nc3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)cc12
InChIInChI=1S/C32H21ClN4O4S/c1-19-24-16-26(42-31(24)37(36-19)23-14-12-22(33)13-15-23)32(39)40-18-27(38)35-30-25(17-34)28(20-8-4-2-5-9-20)29(41-30)21-10-6-3-7-11-21/h2-16H,18H2,1H3,(H,35,38)
InChIKeyUSHINOINWOZIDD-UHFFFAOYSA-N
MW593.06 g/mol
LogP7.64
Rot. Bonds7

About [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 23822759) has the molecular formula C32H21ClN4O4S and a molecular weight of 593.06 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID23822759
Molecular FormulaC32H21ClN4O4S
Molecular Weight593.06 g/mol
Exact Mass592.10
IUPAC Name[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)Nc3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)cc12
InChIInChI=1S/C32H21ClN4O4S/c1-19-24-16-26(42-31(24)37(36-19)23-14-12-22(33)13-15-23)32(39)40-18-27(38)35-30-25(17-34)28(20-8-4-2-5-9-20)29(41-30)21-10-6-3-7-11-21/h2-16H,18H2,1H3,(H,35,38)
InChIKeyUSHINOINWOZIDD-UHFFFAOYSA-N
XLogP7.64
TPSA110.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23883659
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527322
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527279
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2538375
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23876644
4-chloro-N-[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl]benzamide
CID 108757677
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 23993962

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 23822759) is [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)Nc3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)cc12.
What is the InChIKey of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is USHINOINWOZIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN4O4S/c1-19-24-16-26(42-31(24)37(36-19)23-14-12-22(33)13-15-23)32(39)40-18-27(38)35-30-25(17-34)28(20-8-4-2-5-9-20)29(41-30)21-10-6-3-7-11-21/h2-16H,18H2,1H3,(H,35,38).
What are the key properties of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 593.06 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 23822759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).