methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H19Cl3N2O3S — CID 1098568

IUPACmethyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCC2
InChIInChI=1S/C19H19Cl3N2O3S/c1-27-17(26)15-12-8-5-9-13(12)28-16(15)24-18(19(20,21)22)23-14(25)10-11-6-3-2-4-7-11/h2-4,6-7,18,24H,5,8-10H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyZXIIQDQEGWWBGP-SFHVURJKSA-N
MW461.80 g/mol
LogP4.49
Rot. Bonds6

About methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1098568) has the molecular formula C19H19Cl3N2O3S and a molecular weight of 461.80 g/mol. Its IUPAC name is methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1098568
Molecular FormulaC19H19Cl3N2O3S
Molecular Weight461.80 g/mol
Exact Mass460.02
IUPAC Namemethyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCC2
InChIInChI=1S/C19H19Cl3N2O3S/c1-27-17(26)15-12-8-5-9-13(12)28-16(15)24-18(19(20,21)22)23-14(25)10-11-6-3-2-4-7-11/h2-4,6-7,18,24H,5,8-10H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyZXIIQDQEGWWBGP-SFHVURJKSA-N
XLogP4.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3101964
methyl 2-[[(1R)-1-benzamido-2,2,2-trichloroethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098571
methyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6581303
methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3772366
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide
CID 7032437
ethyl 2-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40629077
ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2302548
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
ethyl 2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3095931
ethyl 2-[[(1S)-1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7024677
methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3852585
ethyl 2-[[1-[(2-bromobenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3275809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1098568) is methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCC2.
What is the InChIKey of methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZXIIQDQEGWWBGP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19Cl3N2O3S/c1-27-17(26)15-12-8-5-9-13(12)28-16(15)24-18(19(20,21)22)23-14(25)10-11-6-3-2-4-7-11/h2-4,6-7,18,24H,5,8-10H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 461.80 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1098568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).