ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H22N2O4S — CID 5309829

IUPACethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)no1
InChIInChI=1S/C18H22N2O4S/c1-3-7-11-10-13(20-24-11)16(21)19-17-15(18(22)23-4-2)12-8-5-6-9-14(12)25-17/h10H,3-9H2,1-2H3,(H,19,21)
InChIKeyLGXDYGODSUHMJM-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.00
Rot. Bonds6

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

ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5309829) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5309829
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)no1
InChIInChI=1S/C18H22N2O4S/c1-3-7-11-10-13(20-24-11)16(21)19-17-15(18(22)23-4-2)12-8-5-6-9-14(12)25-17/h10H,3-9H2,1-2H3,(H,19,21)
InChIKeyLGXDYGODSUHMJM-UHFFFAOYSA-N
XLogP4.00
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5309829) is ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)no1.
What is the InChIKey of ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LGXDYGODSUHMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-3-7-11-10-13(20-24-11)16(21)19-17-15(18(22)23-4-2)12-8-5-6-9-14(12)25-17/h10H,3-9H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5309829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).