methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate

C19H17NO3S — CID 60531523

IUPACmethyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESC#Cc1cccc(NC(=O)c2ccccc2SC(C)C(=O)OC)c1
InChIInChI=1S/C19H17NO3S/c1-4-14-8-7-9-15(12-14)20-18(21)16-10-5-6-11-17(16)24-13(2)19(22)23-3/h1,5-13H,2-3H3,(H,20,21)
InChIKeyMBSYJWATGWLBCY-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.57
Rot. Bonds5

About methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 60531523) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
PubChem CID60531523
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESC#Cc1cccc(NC(=O)c2ccccc2SC(C)C(=O)OC)c1
InChIInChI=1S/C19H17NO3S/c1-4-14-8-7-9-15(12-14)20-18(21)16-10-5-6-11-17(16)24-13(2)19(22)23-3/h1,5-13H,2-3H3,(H,20,21)
InChIKeyMBSYJWATGWLBCY-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethynylphenyl)-2-methylsulfanylbenzamide
CID 24676261
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 55883528
methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528568
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60529613
methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 167881794
2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120690684
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
CID 24676247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate (CID 60531523) is methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate is C#Cc1cccc(NC(=O)c2ccccc2SC(C)C(=O)OC)c1.
What is the InChIKey of methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is MBSYJWATGWLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-4-14-8-7-9-15(12-14)20-18(21)16-10-5-6-11-17(16)24-13(2)19(22)23-3/h1,5-13H,2-3H3,(H,20,21).
What are the key properties of methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 339.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 60531523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).