(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide

C16H17N5O2S — CID 136911948

IUPAC(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
SMILESCC[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C16H17N5O2S/c1-3-11(14(22)19-10-6-4-5-9(2)7-10)24-16-20-13-12(15(23)21-16)17-8-18-13/h4-8,11H,3H2,1-2H3,(H,19,22)(H2,17,18,20,21,23)/t11-/m0/s1
InChIKeyKNXYDUQTMDDBTB-NSHDSACASA-N
MW343.41 g/mol
LogP2.46
Rot. Bonds5

About (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide

(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide (PubChem CID 136911948) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
PubChem CID136911948
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
SMILESCC[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C16H17N5O2S/c1-3-11(14(22)19-10-6-4-5-9(2)7-10)24-16-20-13-12(15(23)21-16)17-8-18-13/h4-8,11H,3H2,1-2H3,(H,19,22)(H2,17,18,20,21,23)/t11-/m0/s1
InChIKeyKNXYDUQTMDDBTB-NSHDSACASA-N
XLogP2.46
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 171692142
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686122
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4-methylphenyl)butanamide
CID 20908523
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
CID 136685817
N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136683975
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136684585
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686169
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 136911988

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide?
The IUPAC name of (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide (CID 136911948) is (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide is CC[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide?
The InChIKey is KNXYDUQTMDDBTB-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-3-11(14(22)19-10-6-4-5-9(2)7-10)24-16-20-13-12(15(23)21-16)17-8-18-13/h4-8,11H,3H2,1-2H3,(H,19,22)(H2,17,18,20,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide?
(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide has a molecular weight of 343.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136911948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).