S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate

C24H25N3O3S3 — CID 59926820

IUPACS-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate
SMILESCSCC[C@H](C=O)NNC(=O)c1ccc(SC(=O)NCc2cccs2)cc1-c1ccccc1
InChIInChI=1S/C24H25N3O3S3/c1-31-13-11-18(16-28)26-27-23(29)21-10-9-19(14-22(21)17-6-3-2-4-7-17)33-24(30)25-15-20-8-5-12-32-20/h2-10,12,14,16,18,26H,11,13,15H2,1H3,(H,25,30)(H,27,29)/t18-/m1/s1
InChIKeyUANYEXVRUKIPDQ-GOSISDBHSA-N
MW499.68 g/mol
LogP4.97
Rot. Bonds11

About S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate

S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate (PubChem CID 59926820) has the molecular formula C24H25N3O3S3 and a molecular weight of 499.68 g/mol. Its IUPAC name is S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate.

Molecular Properties

Compound NameS-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate
PubChem CID59926820
Molecular FormulaC24H25N3O3S3
Molecular Weight499.68 g/mol
Exact Mass499.11
IUPAC NameS-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate
SMILESCSCC[C@H](C=O)NNC(=O)c1ccc(SC(=O)NCc2cccs2)cc1-c1ccccc1
InChIInChI=1S/C24H25N3O3S3/c1-31-13-11-18(16-28)26-27-23(29)21-10-9-19(14-22(21)17-6-3-2-4-7-17)33-24(30)25-15-20-8-5-12-32-20/h2-10,12,14,16,18,26H,11,13,15H2,1H3,(H,25,30)(H,27,29)/t18-/m1/s1
InChIKeyUANYEXVRUKIPDQ-GOSISDBHSA-N
XLogP4.97
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide
CID 20624305
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
CID 119342335
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 3580913
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-benzamido-3-hydroxypropanoate
CID 55885608
4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid
CID 82226004
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
(E)-3-(4-methylsulfanylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 2675110

Frequently Asked Questions

What is the IUPAC name of S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate?
The IUPAC name of S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate (CID 59926820) is S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate.
What is the SMILES notation for S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate?
The canonical SMILES for S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate is CSCC[C@H](C=O)NNC(=O)c1ccc(SC(=O)NCc2cccs2)cc1-c1ccccc1.
What is the InChIKey of S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate?
The InChIKey is UANYEXVRUKIPDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25N3O3S3/c1-31-13-11-18(16-28)26-27-23(29)21-10-9-19(14-22(21)17-6-3-2-4-7-17)33-24(30)25-15-20-8-5-12-32-20/h2-10,12,14,16,18,26H,11,13,15H2,1H3,(H,25,30)(H,27,29)/t18-/m1/s1.
What are the key properties of S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate?
S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate has a molecular weight of 499.68 g/mol, XLogP of 4.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate is sourced from PubChem (CID 59926820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).