2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide

C21H31N3O2S2 — CID 8809710

IUPAC2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
SMILESCCn1c(SCC(=O)N[C@H](C)CCC(C)C)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H31N3O2S2/c1-5-24-20(26)18-15-8-6-7-9-16(15)28-19(18)23-21(24)27-12-17(25)22-14(4)11-10-13(2)3/h13-14H,5-12H2,1-4H3,(H,22,25)/t14-/m1/s1
InChIKeyKRBRANSXYJOJQZ-CQSZACIVSA-N
MW421.63 g/mol
LogP4.39
Rot. Bonds8

About 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide (PubChem CID 8809710) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
PubChem CID8809710
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC Name2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
SMILESCCn1c(SCC(=O)N[C@H](C)CCC(C)C)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H31N3O2S2/c1-5-24-20(26)18-15-8-6-7-9-16(15)28-19(18)23-21(24)27-12-17(25)22-14(4)11-10-13(2)3/h13-14H,5-12H2,1-4H3,(H,22,25)/t14-/m1/s1
InChIKeyKRBRANSXYJOJQZ-CQSZACIVSA-N
XLogP4.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706232
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 112785346
N-(1-methoxypropan-2-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17480747
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8809712
N-butyl-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4223322
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-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7428770
2-[[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16570259
N-(tert-butylcarbamoyl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5160434
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 35773369
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2666046

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide?
The IUPAC name of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide (CID 8809710) is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide.
What is the SMILES notation for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide?
The canonical SMILES for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide is CCn1c(SCC(=O)N[C@H](C)CCC(C)C)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide?
The InChIKey is KRBRANSXYJOJQZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-5-24-20(26)18-15-8-6-7-9-16(15)28-19(18)23-21(24)27-12-17(25)22-14(4)11-10-13(2)3/h13-14H,5-12H2,1-4H3,(H,22,25)/t14-/m1/s1.
What are the key properties of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide?
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide has a molecular weight of 421.63 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide is sourced from PubChem (CID 8809710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).