ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate

C19H17NO5S2 — CID 7673259

IUPACethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc2ccccc12
InChIInChI=1S/C19H17NO5S2/c1-2-25-19(22)17-14-10-6-7-11-15(14)26-18(17)20-16(21)12-27(23,24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21)
InChIKeyZGCCACSNOLQFCN-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 7673259) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID7673259
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Nameethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc2ccccc12
InChIInChI=1S/C19H17NO5S2/c1-2-25-19(22)17-14-10-6-7-11-15(14)26-18(17)20-16(21)12-27(23,24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21)
InChIKeyZGCCACSNOLQFCN-UHFFFAOYSA-N
XLogP3.49
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673266
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
3-O-ethyl 6-O-methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018064
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4098664
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
CID 5128620
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6075714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate (CID 7673259) is ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc2ccccc12.
What is the InChIKey of ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is ZGCCACSNOLQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S2/c1-2-25-19(22)17-14-10-6-7-11-15(14)26-18(17)20-16(21)12-27(23,24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7673259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).