[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C21H20N2O5S — CID 8739080

IUPAC[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)oc2ccccc12
InChIInChI=1S/C21H20N2O5S/c1-10-12-6-3-4-8-14(12)28-17(10)21(26)27-11(2)19(25)23-20-16(18(22)24)13-7-5-9-15(13)29-20/h3-4,6,8,11H,5,7,9H2,1-2H3,(H2,22,24)(H,23,25)/t11-/m0/s1
InChIKeyBCQLBJPLYUQJCP-NSHDSACASA-N
MW412.47 g/mol
LogP3.57
Rot. Bonds5

About [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8739080) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID8739080
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)oc2ccccc12
InChIInChI=1S/C21H20N2O5S/c1-10-12-6-3-4-8-14(12)28-17(10)21(26)27-11(2)19(25)23-20-16(18(22)24)13-7-5-9-15(13)29-20/h3-4,6,8,11H,5,7,9H2,1-2H3,(H2,22,24)(H,23,25)/t11-/m0/s1
InChIKeyBCQLBJPLYUQJCP-NSHDSACASA-N
XLogP3.57
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239264
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383483
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960079
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732602
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55334212
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 55365636
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-ethylphenyl)propanoate
CID 8998827
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738316
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987544
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973970
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948042

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 8739080) is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)oc2ccccc12.
What is the InChIKey of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BCQLBJPLYUQJCP-NSHDSACASA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-10-12-6-3-4-8-14(12)28-17(10)21(26)27-11(2)19(25)23-20-16(18(22)24)13-7-5-9-15(13)29-20/h3-4,6,8,11H,5,7,9H2,1-2H3,(H2,22,24)(H,23,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8739080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).