2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide

C29H36ClNO3S — CID 142229735

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CC(SCc2ccc(Cl)cc2)C(=O)NCC2CCC3(CC2)C[C@@H]3C)cc1
InChIInChI=1S/C29H36ClNO3S/c1-3-34-25-10-6-23(7-11-25)26(32)16-27(35-19-22-4-8-24(30)9-5-22)28(33)31-18-21-12-14-29(15-13-21)17-20(29)2/h4-11,20-21,27H,3,12-19H2,1-2H3,(H,31,33)/t20-,21?,27?,29?/m0/s1
InChIKeyZONQBCSFESEDPX-WUIWZNEKSA-N
MW514.13 g/mol
LogP6.95
Rot. Bonds11

About 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide

2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide (PubChem CID 142229735) has the molecular formula C29H36ClNO3S and a molecular weight of 514.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide
PubChem CID142229735
Molecular FormulaC29H36ClNO3S
Molecular Weight514.13 g/mol
Exact Mass513.21
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CC(SCc2ccc(Cl)cc2)C(=O)NCC2CCC3(CC2)C[C@@H]3C)cc1
InChIInChI=1S/C29H36ClNO3S/c1-3-34-25-10-6-23(7-11-25)26(32)16-27(35-19-22-4-8-24(30)9-5-22)28(33)31-18-21-12-14-29(15-13-21)17-20(29)2/h4-11,20-21,27H,3,12-19H2,1-2H3,(H,31,33)/t20-,21?,27?,29?/m0/s1
InChIKeyZONQBCSFESEDPX-WUIWZNEKSA-N
XLogP6.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.13
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7104142
2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 142229058
2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 4684660
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
CID 7021292
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(4-ethoxyphenyl)methyl]butanamide
CID 94019624
2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid
CID 105353061
2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091338
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750592
2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide
CID 132659536
2-(4-chlorophenyl)sulfanyl-N-(cyclohexylmethyl)butanamide
CID 133235793
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
CID 3097680
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide (CID 142229735) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide is CCOc1ccc(C(=O)CC(SCc2ccc(Cl)cc2)C(=O)NCC2CCC3(CC2)C[C@@H]3C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide?
The InChIKey is ZONQBCSFESEDPX-WUIWZNEKSA-N. The full InChI is InChI=1S/C29H36ClNO3S/c1-3-34-25-10-6-23(7-11-25)26(32)16-27(35-19-22-4-8-24(30)9-5-22)28(33)31-18-21-12-14-29(15-13-21)17-20(29)2/h4-11,20-21,27H,3,12-19H2,1-2H3,(H,31,33)/t20-,21?,27?,29?/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide?
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide has a molecular weight of 514.13 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 142229735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).