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

C22H33N3O4S3 — CID 55385612

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nc2sc(C)c(CC(C)CC)c2c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H33N3O4S3/c1-5-7-9-25(16-8-10-32(28,29)13-16)18(26)12-30-22-23-20(27)19-17(11-14(3)6-2)15(4)31-21(19)24-22/h14,16H,5-13H2,1-4H3,(H,23,24,27)
InChIKeyDLLJFPZDWHWOIA-UHFFFAOYSA-N
MW499.72 g/mol
LogP3.79
Rot. Bonds10

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

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 55385612) has the molecular formula C22H33N3O4S3 and a molecular weight of 499.72 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID55385612
Molecular FormulaC22H33N3O4S3
Molecular Weight499.72 g/mol
Exact Mass499.16
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nc2sc(C)c(CC(C)CC)c2c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H33N3O4S3/c1-5-7-9-25(16-8-10-32(28,29)13-16)18(26)12-30-22-23-20(27)19-17(11-14(3)6-2)15(4)31-21(19)24-22/h14,16H,5-13H2,1-4H3,(H,23,24,27)
InChIKeyDLLJFPZDWHWOIA-UHFFFAOYSA-N
XLogP3.79
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide
CID 60613937
N-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 42008953
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4817976
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
6-methyl-5-[(2S)-2-methylbutyl]-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600497
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-[(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
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
N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4818026
N-(ethylcarbamoyl)-2-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782871
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785084

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 55385612) is N-butyl-N-(1,1-dioxothiolan-3-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-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCCCN(C(=O)CSc1nc2sc(C)c(CC(C)CC)c2c(=O)[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DLLJFPZDWHWOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S3/c1-5-7-9-25(16-8-10-32(28,29)13-16)18(26)12-30-22-23-20(27)19-17(11-14(3)6-2)15(4)31-21(19)24-22/h14,16H,5-13H2,1-4H3,(H,23,24,27).
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 499.72 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 55385612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).