ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H21N3O4S2 — CID 3956012

IUPACethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2nc3ccc(OC)cc3s2)sc2c1CCC2
InChIInChI=1S/C20H21N3O4S2/c1-3-27-19(25)17-12-5-4-6-14(12)28-18(17)23-16(24)10-21-20-22-13-8-7-11(26-2)9-15(13)29-20/h7-9H,3-6,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUFZZSLDOLQFEBF-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.08
Rot. Bonds7

About ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3956012) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3956012
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2nc3ccc(OC)cc3s2)sc2c1CCC2
InChIInChI=1S/C20H21N3O4S2/c1-3-27-19(25)17-12-5-4-6-14(12)28-18(17)23-16(24)10-21-20-22-13-8-7-11(26-2)9-15(13)29-20/h7-9H,3-6,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUFZZSLDOLQFEBF-UHFFFAOYSA-N
XLogP4.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1034114
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 108807811
ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110825638
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 43968572
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 41323826
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9103871
ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2699071
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
methyl 2-[[2-(2,5-diethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 24562377

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3956012) is ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2nc3ccc(OC)cc3s2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is UFZZSLDOLQFEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-3-27-19(25)17-12-5-4-6-14(12)28-18(17)23-16(24)10-21-20-22-13-8-7-11(26-2)9-15(13)29-20/h7-9H,3-6,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3956012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).