[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C21H20N2O3S2 — CID 4782900

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3cc4c(s3)CCC4)cs2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-13-5-7-15(8-6-13)22-19(24)10-20-23-16(12-27-20)11-26-21(25)18-9-14-3-2-4-17(14)28-18/h5-9,12H,2-4,10-11H2,1H3,(H,22,24)
InChIKeyIKVKLFZFWPTGSG-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.54
Rot. Bonds6

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 4782900) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID4782900
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3cc4c(s3)CCC4)cs2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-13-5-7-15(8-6-13)22-19(24)10-20-23-16(12-27-20)11-26-21(25)18-9-14-3-2-4-17(14)28-18/h5-9,12H,2-4,10-11H2,1H3,(H,22,24)
InChIKeyIKVKLFZFWPTGSG-UHFFFAOYSA-N
XLogP4.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30992566
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 18100184
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-cyclohexylacetate
CID 42976557
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734573
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509354

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 4782900) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is Cc1ccc(NC(=O)Cc2nc(COC(=O)c3cc4c(s3)CCC4)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is IKVKLFZFWPTGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-13-5-7-15(8-6-13)22-19(24)10-20-23-16(12-27-20)11-26-21(25)18-9-14-3-2-4-17(14)28-18/h5-9,12H,2-4,10-11H2,1H3,(H,22,24).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4782900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).