methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C18H22N2O4S — CID 1247104

IUPACmethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCC2
InChIInChI=1S/C18H22N2O4S/c1-10-14(11(2)24-20-10)16(21)19-17-15(18(22)23-3)12-8-6-4-5-7-9-13(12)25-17/h4-9H2,1-3H3,(H,19,21)
InChIKeyKEVOLNUSCLHXGD-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.05
Rot. Bonds3

About methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 1247104) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID1247104
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCC2
InChIInChI=1S/C18H22N2O4S/c1-10-14(11(2)24-20-10)16(21)19-17-15(18(22)23-3)12-8-6-4-5-7-9-13(12)25-17/h4-9H2,1-3H3,(H,19,21)
InChIKeyKEVOLNUSCLHXGD-UHFFFAOYSA-N
XLogP4.05
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1001041
Ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 1748303
Methyl 2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-4-phenyl-3-thiophenecarboxylate
CID 1222720
Methyl 5-[(dimethylamino)carbonyl]-2-{[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]amino}-4-methyl-3-thiophenecarboxylate
CID 1244031
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1244240
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1246770
Ethyl 4-(3-methylphenyl)-2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-3-thiophenecarboxylate
CID 1748344
Ethyl 4-(4-fluorophenyl)-2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-3-thiophenecarboxylate
CID 2166324
Methyl 3-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-2-thiophenecarboxylate
CID 896934
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1358448
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2998331
Methyl 4-ethyl-5-methyl-2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-3-thiophenecarboxylate
CID 1010915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 1247104) is methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is KEVOLNUSCLHXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-10-14(11(2)24-20-10)16(21)19-17-15(18(22)23-3)12-8-6-4-5-7-9-13(12)25-17/h4-9H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1247104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).