(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide

C13H16N4O3S2 — CID 95318795

IUPAC(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide
SMILESCCC(=O)NNC(=O)[C@H](C)Sc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C13H16N4O3S2/c1-4-9(18)15-16-11(19)7(2)22-13-14-8-5-6-21-10(8)12(20)17(13)3/h5-7H,4H2,1-3H3,(H,15,18)(H,16,19)/t7-/m0/s1
InChIKeyBKEJGOAVDQMPCU-ZETCQYMHSA-N
MW340.43 g/mol
LogP1.03
Rot. Bonds4

About (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide

(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide (PubChem CID 95318795) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide.

Molecular Properties

Compound Name(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide
PubChem CID95318795
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide
SMILESCCC(=O)NNC(=O)[C@H](C)Sc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C13H16N4O3S2/c1-4-9(18)15-16-11(19)7(2)22-13-14-8-5-6-21-10(8)12(20)17(13)3/h5-7H,4H2,1-3H3,(H,15,18)(H,16,19)/t7-/m0/s1
InChIKeyBKEJGOAVDQMPCU-ZETCQYMHSA-N
XLogP1.03
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46666129
N-[4-(dimethylamino)phenyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51280346
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 46661412
N-(3-cyanophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51280333
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 17418807
ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
CID 46661534
2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46660911
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46661021
methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 46666413
3-methyl-2-[1-(oxan-4-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 126816996
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 51280345
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39072332

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide?
The IUPAC name of (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide (CID 95318795) is (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide.
What is the SMILES notation for (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide?
The canonical SMILES for (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide is CCC(=O)NNC(=O)[C@H](C)Sc1nc2ccsc2c(=O)n1C.
What is the InChIKey of (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide?
The InChIKey is BKEJGOAVDQMPCU-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-4-9(18)15-16-11(19)7(2)22-13-14-8-5-6-21-10(8)12(20)17(13)3/h5-7H,4H2,1-3H3,(H,15,18)(H,16,19)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide?
(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide has a molecular weight of 340.43 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide is sourced from PubChem (CID 95318795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).