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

C17H20N4O6S — CID 19510929

IUPACpropan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1n[nH]c(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6S/c1-8(2)27-17(23)11-9-6-4-5-7-10(9)28-16(11)18-14(22)12-13(21(24)25)15(26-3)20-19-12/h8H,4-7H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyPTHOQCAWIGYEEI-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.08
Rot. Bonds6

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

propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19510929) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19510929
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Namepropan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1n[nH]c(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6S/c1-8(2)27-17(23)11-9-6-4-5-7-10(9)28-16(11)18-14(22)12-13(21(24)25)15(26-3)20-19-12/h8H,4-7H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyPTHOQCAWIGYEEI-UHFFFAOYSA-N
XLogP3.08
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135803057
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-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3669792
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
2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19510937
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-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2068191
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-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562434
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19510929) is propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1n[nH]c(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)c1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PTHOQCAWIGYEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-8(2)27-17(23)11-9-6-4-5-7-10(9)28-16(11)18-14(22)12-13(21(24)25)15(26-3)20-19-12/h8H,4-7H2,1-3H3,(H,18,22)(H,19,20).
What are the key properties of propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19510929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).