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

C18H22N2O4S — CID 4063911

IUPACethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCC2
InChIInChI=1S/C18H22N2O4S/c1-4-23-18(22)15-12-8-6-5-7-9-13(12)25-17(15)19-16(21)14-10(2)20-24-11(14)3/h4-9H2,1-3H3,(H,19,21)
InChIKeyPHRCYDHUKMQQIW-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.05
Rot. Bonds4

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

ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4063911) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID4063911
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCC2
InChIInChI=1S/C18H22N2O4S/c1-4-23-18(22)15-12-8-6-5-7-9-13(12)25-17(15)19-16(21)14-10(2)20-24-11(14)3/h4-9H2,1-3H3,(H,19,21)
InChIKeyPHRCYDHUKMQQIW-UHFFFAOYSA-N
XLogP4.05
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4063911) is ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is PHRCYDHUKMQQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-23-18(22)15-12-8-6-5-7-9-13(12)25-17(15)19-16(21)14-10(2)20-24-11(14)3/h4-9H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4063911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).