(2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C15H17N3O2S2 — CID 136758009

IUPAC(2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](Sc1nc2c(c(=O)[nH]1)CCC2)C(=O)NCc1cccs1
InChIInChI=1S/C15H17N3O2S2/c1-9(13(19)16-8-10-4-3-7-21-10)22-15-17-12-6-2-5-11(12)14(20)18-15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,19)(H,17,18,20)/t9-/m0/s1
InChIKeyYQDITWMWEAEXOB-VIFPVBQESA-N
MW335.45 g/mol
LogP2.12
Rot. Bonds5

About (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 136758009) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID136758009
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name(2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](Sc1nc2c(c(=O)[nH]1)CCC2)C(=O)NCc1cccs1
InChIInChI=1S/C15H17N3O2S2/c1-9(13(19)16-8-10-4-3-7-21-10)22-15-17-12-6-2-5-11(12)14(20)18-15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,19)(H,17,18,20)/t9-/m0/s1
InChIKeyYQDITWMWEAEXOB-VIFPVBQESA-N
XLogP2.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 136911988
N-(2,6-difluorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684112
N-cyclopentyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684138
N-(2,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595014
N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135590126
(2S)-2-(1H-imidazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)propanamide
CID 96526260
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888751
(2S)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888752
(2S)-N-(3,5-dichlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135552323
2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 135747736
N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683908
N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 136758009) is (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is C[C@H](Sc1nc2c(c(=O)[nH]1)CCC2)C(=O)NCc1cccs1.
What is the InChIKey of (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is YQDITWMWEAEXOB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-9(13(19)16-8-10-4-3-7-21-10)22-15-17-12-6-2-5-11(12)14(20)18-15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,19)(H,17,18,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
(2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 335.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 136758009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).