methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate

C18H15NO3S2 — CID 7545901

IUPACmethyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)CSc1ccccc1
InChIInChI=1S/C18H15NO3S2/c1-22-18(21)17-16(13-9-5-6-10-14(13)24-17)19-15(20)11-23-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXLHBSDQITRKFBX-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.42
Rot. Bonds5

About methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 7545901) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID7545901
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Namemethyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)CSc1ccccc1
InChIInChI=1S/C18H15NO3S2/c1-22-18(21)17-16(13-9-5-6-10-14(13)24-17)19-15(20)11-23-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXLHBSDQITRKFBX-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Methyl 3-aminobenzo[b]thiophene-2-carboxylate
CID 874720
Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
Methyl 3-[(4-isopropylbenzoyl)amino]-2-thiophenecarboxylate
CID 896134
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Methyl 3-(2-phenylacetamido)thiophene-2-carboxylate
CID 4079571
Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Methyl 2-methyl-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 2808343
Methyl 2-(3-phenylpropanamido)thiophene-3-carboxylate
CID 3332875
Ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 2168018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate (CID 7545901) is methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)CSc1ccccc1.
What is the InChIKey of methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is XLHBSDQITRKFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S2/c1-22-18(21)17-16(13-9-5-6-10-14(13)24-17)19-15(20)11-23-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(2-phenylsulfanylacetyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 4.42, 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]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7545901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).