methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H17N3O4S2 — CID 2879203

IUPACmethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCCC2
InChIInChI=1S/C15H17N3O4S2/c1-22-14(21)11-7-4-2-3-5-8(7)23-13(11)17-10(19)6-9-12(20)18-15(16)24-9/h9H,2-6H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyIKMGKIYQGHMRGA-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2879203) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2879203
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Namemethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCCC2
InChIInChI=1S/C15H17N3O4S2/c1-22-14(21)11-7-4-2-3-5-8(7)23-13(11)17-10(19)6-9-12(20)18-15(16)24-9/h9H,2-6H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyIKMGKIYQGHMRGA-UHFFFAOYSA-N
XLogP1.70
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2879203) is methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IKMGKIYQGHMRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-22-14(21)11-7-4-2-3-5-8(7)23-13(11)17-10(19)6-9-12(20)18-15(16)24-9/h9H,2-6H2,1H3,(H,17,19)(H2,16,18,20).
What are the key properties of methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2879203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).