ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate

C29H33N5O4S — CID 67030821

IUPACethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(CNC(C)C)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
InChIInChI=1S/C29H33N5O4S/c1-6-38-28(37)34-27-22(16-23(39-27)26(36)32-29(4,5)21-10-8-7-9-11-21)24(33-34)31-25(35)20-14-12-19(13-15-20)17-30-18(2)3/h7-16,18,30H,6,17H2,1-5H3,(H,32,36)(H,31,33,35)
InChIKeyWUGKWESUPQFHRN-UHFFFAOYSA-N
MW547.68 g/mol
LogP5.52
Rot. Bonds9

About ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate

ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67030821) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
PubChem CID67030821
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Nameethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(CNC(C)C)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
InChIInChI=1S/C29H33N5O4S/c1-6-38-28(37)34-27-22(16-23(39-27)26(36)32-29(4,5)21-10-8-7-9-11-21)24(33-34)31-25(35)20-14-12-19(13-15-20)17-30-18(2)3/h7-16,18,30H,6,17H2,1-5H3,(H,32,36)(H,31,33,35)
InChIKeyWUGKWESUPQFHRN-UHFFFAOYSA-N
XLogP5.52
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 66785866
ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030820
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030874
2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030979
propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030938
[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium
CID 143395536
ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67158599
2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030847
1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid
CID 66786776
ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67158431
ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67158803
ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate
CID 66786779

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate (CID 67030821) is ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(CNC(C)C)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.
What is the InChIKey of ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?
The InChIKey is WUGKWESUPQFHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-6-38-28(37)34-27-22(16-23(39-27)26(36)32-29(4,5)21-10-8-7-9-11-21)24(33-34)31-25(35)20-14-12-19(13-15-20)17-30-18(2)3/h7-16,18,30H,6,17H2,1-5H3,(H,32,36)(H,31,33,35).
What are the key properties of ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).