(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C13H13N5O2S2 — CID 136911988

IUPAC(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)C(=O)NCc1cccs1
InChIInChI=1S/C13H13N5O2S2/c1-7(11(19)14-5-8-3-2-4-21-8)22-13-17-10-9(12(20)18-13)15-6-16-10/h2-4,6-7H,5H2,1H3,(H,14,19)(H2,15,16,17,18,20)/t7-/m0/s1
InChIKeyYDWPJNORSSYILZ-ZETCQYMHSA-N
MW335.41 g/mol
LogP1.50
Rot. Bonds5

About (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 136911988) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID136911988
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC Name(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)C(=O)NCc1cccs1
InChIInChI=1S/C13H13N5O2S2/c1-7(11(19)14-5-8-3-2-4-21-8)22-13-17-10-9(12(20)18-13)15-6-16-10/h2-4,6-7H,5H2,1H3,(H,14,19)(H2,15,16,17,18,20)/t7-/m0/s1
InChIKeyYDWPJNORSSYILZ-ZETCQYMHSA-N
XLogP1.50
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 136758009
(2S)-2-(1H-imidazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)propanamide
CID 96526260
2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 171692142
2-quinolin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 17438384
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 18158250
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
CID 136911948
(2S)-2-(2,4-dimethylphenyl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 8734748
(2R)-2-(1-phenylimidazol-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 34852732
(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 27959873
(2R)-2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
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2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 136911988) is (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is C[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)C(=O)NCc1cccs1.
What is the InChIKey of (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is YDWPJNORSSYILZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c1-7(11(19)14-5-8-3-2-4-21-8)22-13-17-10-9(12(20)18-13)15-6-16-10/h2-4,6-7H,5H2,1H3,(H,14,19)(H2,15,16,17,18,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 335.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 136911988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).