methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid

C30H29N3O4S — CID 143161967

IUPACmethylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid
SMILESCSCc1ccccc1.O=C(O)CNC(=O)N(Cc1cccnc1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H19N3O4.C8H10S/c26-20(27)14-24-22(29)25(15-16-6-5-11-23-13-16)21(28)19-10-4-9-18(12-19)17-7-2-1-3-8-17;1-9-7-8-5-3-2-4-6-8/h1-13H,14-15H2,(H,24,29)(H,26,27);2-6H,7H2,1H3
InChIKeyAQLWAJMXCUJFIT-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.73
Rot. Bonds8

About methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid

methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid (PubChem CID 143161967) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Namemethylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid
PubChem CID143161967
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Namemethylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid
SMILESCSCc1ccccc1.O=C(O)CNC(=O)N(Cc1cccnc1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H19N3O4.C8H10S/c26-20(27)14-24-22(29)25(15-16-6-5-11-23-13-16)21(28)19-10-4-9-18(12-19)17-7-2-1-3-8-17;1-9-7-8-5-3-2-4-6-8/h1-13H,14-15H2,(H,24,29)(H,26,27);2-6H,7H2,1H3
InChIKeyAQLWAJMXCUJFIT-UHFFFAOYSA-N
XLogP5.73
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-3-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 168853807
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
3-(3-acetylphenyl)-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 171387338
3-phenoxy-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 60557001
N-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzamide
CID 110743929
(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123200632
3-methylsulfonyl-N-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 110619955
2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid
CID 101258828
N-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360894
3-phenyl-N-[2-(pyridin-3-ylmethylsulfamoyl)ethyl]benzamide
CID 110345177
3-(benzenesulfonamido)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86976169
3-phenyl-N-pyridin-3-ylbenzamide
CID 110723041

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid?
The IUPAC name of methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid (CID 143161967) is methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid?
The canonical SMILES for methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid is CSCc1ccccc1.O=C(O)CNC(=O)N(Cc1cccnc1)C(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid?
The InChIKey is AQLWAJMXCUJFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4.C8H10S/c26-20(27)14-24-22(29)25(15-16-6-5-11-23-13-16)21(28)19-10-4-9-18(12-19)17-7-2-1-3-8-17;1-9-7-8-5-3-2-4-6-8/h1-13H,14-15H2,(H,24,29)(H,26,27);2-6H,7H2,1H3.
What are the key properties of methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid?
methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid has a molecular weight of 527.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethylbenzene;2-[[(3-phenylbenzoyl)-(pyridin-3-ylmethyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 143161967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).