[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C20H17ClN2O3S2 — CID 23859860

IUPAC[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C20H17ClN2O3S2/c21-14-7-5-12(6-8-14)15-11-27-20(22-15)23-18(24)10-26-19(25)17-9-13-3-1-2-4-16(13)28-17/h5-9,11H,1-4,10H2,(H,22,23,24)
InChIKeySCCYDFVZLPDLNT-UHFFFAOYSA-N
MW432.95 g/mol
LogP5.20
Rot. Bonds5

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

[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23859860) has the molecular formula C20H17ClN2O3S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID23859860
Molecular FormulaC20H17ClN2O3S2
Molecular Weight432.95 g/mol
Exact Mass432.04
IUPAC Name[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C20H17ClN2O3S2/c21-14-7-5-12(6-8-14)15-11-27-20(22-15)23-18(24)10-26-19(25)17-9-13-3-1-2-4-16(13)28-17/h5-9,11H,1-4,10H2,(H,22,23,24)
InChIKeySCCYDFVZLPDLNT-UHFFFAOYSA-N
XLogP5.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238405
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7921905
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7923635
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2423498
[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23773955
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4213505
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418699
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23941763
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7915380
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146490

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23859860) is [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is SCCYDFVZLPDLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S2/c21-14-7-5-12(6-8-14)15-11-27-20(22-15)23-18(24)10-26-19(25)17-9-13-3-1-2-4-16(13)28-17/h5-9,11H,1-4,10H2,(H,22,23,24).
What are the key properties of [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23859860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).