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

C29H33N5O4S — CID 67030820

IUPACethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(C(N)C(C)C)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
InChIInChI=1S/C29H33N5O4S/c1-6-38-28(37)34-27-21(16-22(39-27)26(36)32-29(4,5)20-10-8-7-9-11-20)24(33-34)31-25(35)19-14-12-18(13-15-19)23(30)17(2)3/h7-17,23H,6,30H2,1-5H3,(H,32,36)(H,31,33,35)
InChIKeyYNSNKUIBRVNFMC-UHFFFAOYSA-N
MW547.68 g/mol
LogP5.68
Rot. Bonds8

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

ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67030820) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
PubChem CID67030820
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Nameethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(C(N)C(C)C)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
InChIInChI=1S/C29H33N5O4S/c1-6-38-28(37)34-27-21(16-22(39-27)26(36)32-29(4,5)20-10-8-7-9-11-20)24(33-34)31-25(35)19-14-12-18(13-15-19)23(30)17(2)3/h7-17,23H,6,30H2,1-5H3,(H,32,36)(H,31,33,35)
InChIKeyYNSNKUIBRVNFMC-UHFFFAOYSA-N
XLogP5.68
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030979
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030821
ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 66785866
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030874
[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium
CID 143395536
propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030938
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-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate
CID 66786779
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (CID 67030820) is ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(C(N)C(C)C)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.
What is the InChIKey of ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?
The InChIKey is YNSNKUIBRVNFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-6-38-28(37)34-27-21(16-22(39-27)26(36)32-29(4,5)20-10-8-7-9-11-20)24(33-34)31-25(35)19-14-12-18(13-15-19)23(30)17(2)3/h7-17,23H,6,30H2,1-5H3,(H,32,36)(H,31,33,35).
What are the key properties of ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?
ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).