N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C21H23N3O4S2 — CID 43031104

IUPACN-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCC(C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c(=O)c12
InChIInChI=1S/C21H23N3O4S2/c1-4-11(2)7-14-12(3)30-20-18(14)19(26)23-21(24-20)29-9-17(25)22-13-5-6-15-16(8-13)28-10-27-15/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,22,25)(H,23,24,26)
InChIKeyWSTKHJYZHUFCLU-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.34
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 43031104) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID43031104
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCC(C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c(=O)c12
InChIInChI=1S/C21H23N3O4S2/c1-4-11(2)7-14-12(3)30-20-18(14)19(26)23-21(24-20)29-9-17(25)22-13-5-6-15-16(8-13)28-10-27-15/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,22,25)(H,23,24,26)
InChIKeyWSTKHJYZHUFCLU-UHFFFAOYSA-N
XLogP4.34
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530590
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 17431722
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27572481
N-(ethylcarbamoyl)-2-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782871
2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide
CID 60613937
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713712
N-(cyclopentylcarbamoyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 43031116
6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18776507
ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 46822466
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951345
6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508200
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508199

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 43031104) is N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCC(C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c(=O)c12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is WSTKHJYZHUFCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-4-11(2)7-14-12(3)30-20-18(14)19(26)23-21(24-20)29-9-17(25)22-13-5-6-15-16(8-13)28-10-27-15/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,22,25)(H,23,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43031104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).