methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate

C18H19NO4S — CID 94033049

IUPACmethyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C18H19NO4S/c1-12(18(21)23-3)24-16-7-5-4-6-15(16)17(20)19-13-8-10-14(22-2)11-9-13/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyBWVHTUQCTYDPOI-LBPRGKRZSA-N
MW345.42 g/mol
LogP3.60
Rot. Bonds6

About methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate

methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 94033049) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
PubChem CID94033049
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C18H19NO4S/c1-12(18(21)23-3)24-16-7-5-4-6-15(16)17(20)19-13-8-10-14(22-2)11-9-13/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyBWVHTUQCTYDPOI-LBPRGKRZSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 60531381
methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 60528401
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
2-(2-aminophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 19059132
2-(2-cyanophenyl)sulfanyl-N-(4-methoxyphenyl)benzamide
CID 3670324
methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60529613
methyl 2-[2-(1-naphthalen-2-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528356
N-(4-methoxyphenyl)-2-[(S)-methylsulfinyl]benzamide
CID 39967717
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528568
(2S)-2-(2-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 9432906
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate (CID 94033049) is methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate is COC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is BWVHTUQCTYDPOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12(18(21)23-3)24-16-7-5-4-6-15(16)17(20)19-13-8-10-14(22-2)11-9-13/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate?
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 94033049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).