[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium

C25H26N5O5S+ — CID 143395536

IUPAC[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium
SMILESCCOC(=O)n1nc(NC(=O)c2ccccc2[NH2+]O)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
InChIInChI=1S/C25H25N5O5S/c1-4-35-24(33)30-23-17(20(28-30)26-21(31)16-12-8-9-13-18(16)29-34)14-19(36-23)22(32)27-25(2,3)15-10-6-5-7-11-15/h5-14,29,34H,4H2,1-3H3,(H,27,32)(H,26,28,31)/p+1
InChIKeyNRMVPRLBDUPJNE-UHFFFAOYSA-O
MW508.58 g/mol
LogP3.60
Rot. Bonds7

About [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium

[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium (PubChem CID 143395536) has the molecular formula C25H26N5O5S+ and a molecular weight of 508.58 g/mol. Its IUPAC name is [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium.

Molecular Properties

Compound Name[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium
PubChem CID143395536
Molecular FormulaC25H26N5O5S+
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC Name[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium
SMILESCCOC(=O)n1nc(NC(=O)c2ccccc2[NH2+]O)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
InChIInChI=1S/C25H25N5O5S/c1-4-35-24(33)30-23-17(20(28-30)26-21(31)16-12-8-9-13-18(16)29-34)14-19(36-23)22(32)27-25(2,3)15-10-6-5-7-11-15/h5-14,29,34H,4H2,1-3H3,(H,27,32)(H,26,28,31)/p+1
InChIKeyNRMVPRLBDUPJNE-UHFFFAOYSA-O
XLogP3.60
TPSA139.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030821
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030874
2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030847
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 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-(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
propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030938
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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium?
The IUPAC name of [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium (CID 143395536) is [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium.
What is the SMILES notation for [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium?
The canonical SMILES for [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium is CCOC(=O)n1nc(NC(=O)c2ccccc2[NH2+]O)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.
What is the InChIKey of [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium?
The InChIKey is NRMVPRLBDUPJNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N5O5S/c1-4-35-24(33)30-23-17(20(28-30)26-21(31)16-12-8-9-13-18(16)29-34)14-19(36-23)22(32)27-25(2,3)15-10-6-5-7-11-15/h5-14,29,34H,4H2,1-3H3,(H,27,32)(H,26,28,31)/p+1.
What are the key properties of [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium?
[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium has a molecular weight of 508.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium is sourced from PubChem (CID 143395536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).