N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide

C16H17N3O2S2 — CID 136683908

IUPACN-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)NCc1ccccc1
InChIInChI=1S/C16H17N3O2S2/c1-10(14(20)17-7-11-5-3-2-4-6-11)23-16-18-13-9-22-8-12(13)15(21)19-16/h2-6,10H,7-9H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyCXORLKGADWLBIH-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.31
Rot. Bonds5

About N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide

N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 136683908) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID136683908
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC NameN-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)NCc1ccccc1
InChIInChI=1S/C16H17N3O2S2/c1-10(14(20)17-7-11-5-3-2-4-6-11)23-16-18-13-9-22-8-12(13)15(21)19-16/h2-6,10H,7-9H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyCXORLKGADWLBIH-UHFFFAOYSA-N
XLogP2.31
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683919
N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683993
N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136684039
(2S)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 136758009
N-(2,3-dimethylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136683967
N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136683975
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425
2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683960
N-benzyl-2-methylpropanamide;methane
CID 160760567
(2R)-N-benzyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837092
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 136683908) is N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide is CC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is CXORLKGADWLBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-10(14(20)17-7-11-5-3-2-4-6-11)23-16-18-13-9-22-8-12(13)15(21)19-16/h2-6,10H,7-9H2,1H3,(H,17,20)(H,18,19,21).
What are the key properties of N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide?
N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 347.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136683908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).