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

C19H19N5O6S — CID 19442677

IUPACmethyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2noc(C)c2Cn2ccc([N+](=O)[O-])n2)sc2c1CCCC2
InChIInChI=1S/C19H19N5O6S/c1-10-12(9-23-8-7-14(21-23)24(27)28)16(22-30-10)17(25)20-18-15(19(26)29-2)11-5-3-4-6-13(11)31-18/h7-8H,3-6,9H2,1-2H3,(H,20,25)
InChIKeySBHIJQFYPIRJLI-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.12
Rot. Bonds6

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

methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19442677) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19442677
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC Namemethyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2noc(C)c2Cn2ccc([N+](=O)[O-])n2)sc2c1CCCC2
InChIInChI=1S/C19H19N5O6S/c1-10-12(9-23-8-7-14(21-23)24(27)28)16(22-30-10)17(25)20-18-15(19(26)29-2)11-5-3-4-6-13(11)31-18/h7-8H,3-6,9H2,1-2H3,(H,20,25)
InChIKeySBHIJQFYPIRJLI-UHFFFAOYSA-N
XLogP3.12
TPSA142.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19442691
methyl 2-[[5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19488568
methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17026544
5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442712
methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19492821
methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19488276
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
methyl 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17173104
methyl 2-[[4-[(3-methoxycarbonyl-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 3374203
methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4628661
methyl 2-[[2-(4-nitrophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1008703
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996301

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19442677) is methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2noc(C)c2Cn2ccc([N+](=O)[O-])n2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SBHIJQFYPIRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-10-12(9-23-8-7-14(21-23)24(27)28)16(22-30-10)17(25)20-18-15(19(26)29-2)11-5-3-4-6-13(11)31-18/h7-8H,3-6,9H2,1-2H3,(H,20,25).
What are the key properties of methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 445.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19442677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).