ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate

C27H29ClN2O4S — CID 70556493

IUPACethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)[C@@]1(C)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C27H29ClN2O4S/c1-3-34-24(31)12-7-14-29(17-19-8-6-9-20(28)16-19)26(33)27(2)13-15-30(27)25(32)22-18-35-23-11-5-4-10-21(22)23/h4-6,8-11,16,18H,3,7,12-15,17H2,1-2H3/t27-/m1/s1
InChIKeyKOWDTVLARPQDAQ-HHHXNRCGSA-N
MW513.06 g/mol
LogP5.53
Rot. Bonds9

About ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate

ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate (PubChem CID 70556493) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
PubChem CID70556493
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Nameethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)[C@@]1(C)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C27H29ClN2O4S/c1-3-34-24(31)12-7-14-29(17-19-8-6-9-20(28)16-19)26(33)27(2)13-15-30(27)25(32)22-18-35-23-11-5-4-10-21(22)23/h4-6,8-11,16,18H,3,7,12-15,17H2,1-2H3/t27-/m1/s1
InChIKeyKOWDTVLARPQDAQ-HHHXNRCGSA-N
XLogP5.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate with MolForge

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Related Compounds

ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70558125
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 140621625
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide
CID 70557253
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide
CID 159112834
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide
CID 70557232
4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70557757
methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate
CID 70558297
4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
CID 70556489
2-(1-aminocyclopentyl)-N-[(3-chlorophenyl)methyl]-N-ethylacetamide
CID 64684681
ethyl 1-benzothiophene-3-carboxylate
CID 898679
N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpiperidine-4-carboxamide
CID 63122209
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate (CID 70556493) is ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate is CCOC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)[C@@]1(C)CCN1C(=O)c1csc2ccccc12.
What is the InChIKey of ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate?
The InChIKey is KOWDTVLARPQDAQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-3-34-24(31)12-7-14-29(17-19-8-6-9-20(28)16-19)26(33)27(2)13-15-30(27)25(32)22-18-35-23-11-5-4-10-21(22)23/h4-6,8-11,16,18H,3,7,12-15,17H2,1-2H3/t27-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate?
ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate has a molecular weight of 513.06 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate is sourced from PubChem (CID 70556493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).