methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C17H20N2O4S — CID 17026544

IUPACmethyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2noc(C)c2C)sc2c1CCCCC2
InChIInChI=1S/C17H20N2O4S/c1-9-10(2)23-19-14(9)15(20)18-16-13(17(21)22-3)11-7-5-4-6-8-12(11)24-16/h4-8H2,1-3H3,(H,18,20)
InChIKeyWWROQPYAXWHUSQ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.66
Rot. Bonds3

About methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 17026544) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID17026544
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2noc(C)c2C)sc2c1CCCCC2
InChIInChI=1S/C17H20N2O4S/c1-9-10(2)23-19-14(9)15(20)18-16-13(17(21)22-3)11-7-5-4-6-8-12(11)24-16/h4-8H2,1-3H3,(H,18,20)
InChIKeyWWROQPYAXWHUSQ-UHFFFAOYSA-N
XLogP3.66
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

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-[[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-[[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
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-[[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-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-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19442677
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4154490
methyl 2-[(4-cyanobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4172978
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 17026544) is methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2noc(C)c2C)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is WWROQPYAXWHUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-9-10(2)23-19-14(9)15(20)18-16-13(17(21)22-3)11-7-5-4-6-8-12(11)24-16/h4-8H2,1-3H3,(H,18,20).
What are the key properties of methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 17026544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).