propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H18N4O5S — CID 135803057

IUPACpropan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])[nH]n2)sc2c1CCCC2
InChIInChI=1S/C16H18N4O5S/c1-8(2)25-16(22)13-9-5-3-4-6-11(9)26-15(13)17-14(21)10-7-12(19-18-10)20(23)24/h7-8H,3-6H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyJMLSTWKOWNZOAW-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.08
Rot. Bonds5

About propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135803057) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135803057
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Namepropan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])[nH]n2)sc2c1CCCC2
InChIInChI=1S/C16H18N4O5S/c1-8(2)25-16(22)13-9-5-3-4-6-11(9)26-15(13)17-14(21)10-7-12(19-18-10)20(23)24/h7-8H,3-6H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyJMLSTWKOWNZOAW-UHFFFAOYSA-N
XLogP3.08
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508123
propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19513845
propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2164208
propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19510929
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 16958719
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2885918
propan-2-yl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6047757
propan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19453874
propan-2-yl 2-[(3,4-dichlorophenyl)carbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4620446

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135803057) is propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])[nH]n2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JMLSTWKOWNZOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-8(2)25-16(22)13-9-5-3-4-6-11(9)26-15(13)17-14(21)10-7-12(19-18-10)20(23)24/h7-8H,3-6H2,1-2H3,(H,17,21)(H,18,19).
What are the key properties of propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135803057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).