methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate

C18H14ClNO3S2 — CID 7545545

IUPACmethyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3S2/c1-23-18(22)17-16(13-4-2-3-5-14(13)25-17)20-15(21)10-24-12-8-6-11(19)7-9-12/h2-9H,10H2,1H3,(H,20,21)
InChIKeyCMUROWZHGPFPNI-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.07
Rot. Bonds5

About methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 7545545) has the molecular formula C18H14ClNO3S2 and a molecular weight of 391.90 g/mol. Its IUPAC name is methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID7545545
Molecular FormulaC18H14ClNO3S2
Molecular Weight391.90 g/mol
Exact Mass391.01
IUPAC Namemethyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3S2/c1-23-18(22)17-16(13-4-2-3-5-14(13)25-17)20-15(21)10-24-12-8-6-11(19)7-9-12/h2-9H,10H2,1H3,(H,20,21)
InChIKeyCMUROWZHGPFPNI-UHFFFAOYSA-N
XLogP5.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
CID 79204582
methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3707936
methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 61258667
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 3627319
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103641
methyl 3-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 121041115
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 43580041
methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 16837986
methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61258305

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate (CID 7545545) is methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is CMUROWZHGPFPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S2/c1-23-18(22)17-16(13-4-2-3-5-14(13)25-17)20-15(21)10-24-12-8-6-11(19)7-9-12/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7545545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).