ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate

C18H22N2O4S2 — CID 2576479

IUPACethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C
InChIInChI=1S/C18H22N2O4S2/c1-4-23-18(22)16-14(12-5-6-12)8-26-17(16)19-15(21)9-25-7-13-10(2)20-24-11(13)3/h8,12H,4-7,9H2,1-3H3,(H,19,21)
InChIKeyMHTRURIKBXQYST-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.28
Rot. Bonds8

About ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2576479) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2576479
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C
InChIInChI=1S/C18H22N2O4S2/c1-4-23-18(22)16-14(12-5-6-12)8-26-17(16)19-15(21)9-25-7-13-10(2)20-24-11(13)3/h8,12H,4-7,9H2,1-3H3,(H,19,21)
InChIKeyMHTRURIKBXQYST-UHFFFAOYSA-N
XLogP4.28
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 2576479) is ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is MHTRURIKBXQYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-4-23-18(22)16-14(12-5-6-12)8-26-17(16)19-15(21)9-25-7-13-10(2)20-24-11(13)3/h8,12H,4-7,9H2,1-3H3,(H,19,21).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2576479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).