N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

C16H22N4O3S2 — CID 7896233

IUPACN'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESCC(=O)NNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CC(C)C
InChIInChI=1S/C16H22N4O3S2/c1-8(2)6-20-15(23)13-9(3)10(4)25-14(13)17-16(20)24-7-12(22)19-18-11(5)21/h8H,6-7H2,1-5H3,(H,18,21)(H,19,22)
InChIKeyGDTYPALZEGYSRW-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.99
Rot. Bonds5

About N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (PubChem CID 7896233) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
PubChem CID7896233
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC NameN'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESCC(=O)NNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CC(C)C
InChIInChI=1S/C16H22N4O3S2/c1-8(2)6-20-15(23)13-9(3)10(4)25-14(13)17-16(20)24-7-12(22)19-18-11(5)21/h8H,6-7H2,1-5H3,(H,18,21)(H,19,22)
InChIKeyGDTYPALZEGYSRW-UHFFFAOYSA-N
XLogP1.99
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.99
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

2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2659769
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7896293
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 115407865
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2491923
(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 8985992
(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8986018
N'-acetyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetohydrazide
CID 7680254
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-heptan-2-ylacetamide
CID 78682808
5,6-dimethyl-3-(2-methylpropyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2659775
N-[(2S)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589498
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The IUPAC name of N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (CID 7896233) is N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.
What is the SMILES notation for N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The canonical SMILES for N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is CC(=O)NNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CC(C)C.
What is the InChIKey of N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The InChIKey is GDTYPALZEGYSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-8(2)6-20-15(23)13-9(3)10(4)25-14(13)17-16(20)24-7-12(22)19-18-11(5)21/h8H,6-7H2,1-5H3,(H,18,21)(H,19,22).
What are the key properties of N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide has a molecular weight of 382.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is sourced from PubChem (CID 7896233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).