N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide

C17H22N4O3S2 — CID 7995720

IUPACN'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide
SMILESCCn1c(SCC(=O)NNC(C)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C17H22N4O3S2/c1-4-21-16(24)14-11-6-5-9(2)7-12(11)26-15(14)18-17(21)25-8-13(23)20-19-10(3)22/h9H,4-8H2,1-3H3,(H,19,22)(H,20,23)/t9-/m0/s1
InChIKeyJOXQSJLXWAXEOU-VIFPVBQESA-N
MW394.52 g/mol
LogP1.86
Rot. Bonds4

About N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide

N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide (PubChem CID 7995720) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide
PubChem CID7995720
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide
SMILESCCn1c(SCC(=O)NNC(C)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C17H22N4O3S2/c1-4-21-16(24)14-11-6-5-9(2)7-12(11)26-15(14)18-17(21)25-8-13(23)20-19-10(3)22/h9H,4-8H2,1-3H3,(H,19,22)(H,20,23)/t9-/m0/s1
InChIKeyJOXQSJLXWAXEOU-VIFPVBQESA-N
XLogP1.86
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.86
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-cyclohexyl-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7994699
2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 9406050
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
N-[(2R)-butan-2-yl]-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7993041
2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9406036
2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7420360
(7S)-3-ethyl-7-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995880
(7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995877
N-carbamoyl-3-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24573313
(7R)-3-ethyl-7-methyl-2-(2-methylsulfanylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7420434
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 55400019
N'-acetyl-2-[[(13S)-7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetohydrazide
CID 7383304

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide?
The IUPAC name of N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide (CID 7995720) is N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide?
The canonical SMILES for N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide is CCn1c(SCC(=O)NNC(C)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3.
What is the InChIKey of N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide?
The InChIKey is JOXQSJLXWAXEOU-VIFPVBQESA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-4-21-16(24)14-11-6-5-9(2)7-12(11)26-15(14)18-17(21)25-8-13(23)20-19-10(3)22/h9H,4-8H2,1-3H3,(H,19,22)(H,20,23)/t9-/m0/s1.
What are the key properties of N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide?
N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide has a molecular weight of 394.52 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 7995720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).