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

C17H20N4O5S — CID 1147477

IUPACpropan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C17H20N4O5S/c1-9(2)26-17(23)13-10-6-4-5-7-12(10)27-16(13)18-15(22)14-11(21(24)25)8-20(3)19-14/h8-9H,4-7H2,1-3H3,(H,18,22)
InChIKeyZXVWKGNNDQQQAP-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.09
Rot. Bonds5

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

propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1147477) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1147477
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Namepropan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C17H20N4O5S/c1-9(2)26-17(23)13-10-6-4-5-7-12(10)27-16(13)18-15(22)14-11(21(24)25)8-20(3)19-14/h8-9H,4-7H2,1-3H3,(H,18,22)
InChIKeyZXVWKGNNDQQQAP-UHFFFAOYSA-N
XLogP3.09
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1147477) is propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZXVWKGNNDQQQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-9(2)26-17(23)13-10-6-4-5-7-12(10)27-16(13)18-15(22)14-11(21(24)25)8-20(3)19-14/h8-9H,4-7H2,1-3H3,(H,18,22).
What are the key properties of propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1147477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).