methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate

C14H13NO3S2 — CID 2970705

IUPACmethyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1
InChIInChI=1S/C14H13NO3S2/c1-18-14(17)13-11(7-8-19-13)15-12(16)9-20-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,16)
InChIKeyUMRHYDBDVRJOIR-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate

methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate (PubChem CID 2970705) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
PubChem CID2970705
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Namemethyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1
InChIInChI=1S/C14H13NO3S2/c1-18-14(17)13-11(7-8-19-13)15-12(16)9-20-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,16)
InChIKeyUMRHYDBDVRJOIR-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate (CID 2970705) is methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccccc1.
What is the InChIKey of methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is UMRHYDBDVRJOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-18-14(17)13-11(7-8-19-13)15-12(16)9-20-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,16).
What are the key properties of methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 307.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2970705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).