N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C25H29N3O4S2 — CID 3463981

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C25H29N3O4S2/c1-15(2)9-10-28-24(30)22-17-5-3-4-6-20(17)34-23(22)27-25(28)33-14-21(29)26-16-7-8-18-19(13-16)32-12-11-31-18/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,26,29)
InChIKeyOOEVECBHHGGATK-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.88
Rot. Bonds7

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3463981) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3463981
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C25H29N3O4S2/c1-15(2)9-10-28-24(30)22-17-5-3-4-6-20(17)34-23(22)27-25(28)33-14-21(29)26-16-7-8-18-19(13-16)32-12-11-31-18/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,26,29)
InChIKeyOOEVECBHHGGATK-UHFFFAOYSA-N
XLogP4.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1400931
N-(1,3-benzodioxol-5-yl)-2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2415560
2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3897500
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
1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide
CID 43018748
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
3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4024448
N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4810238
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3865107
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3635386
N-(3-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2357258
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817913

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3463981) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CC(C)CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is OOEVECBHHGGATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-15(2)9-10-28-24(30)22-17-5-3-4-6-20(17)34-23(22)27-25(28)33-14-21(29)26-16-7-8-18-19(13-16)32-12-11-31-18/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,26,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3463981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).