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

C22H33N3O4S3 — CID 42008953

IUPACN-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCCC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H33N3O4S3/c1-5-7-10-24(17-9-12-32(28,29)14-17)18(26)13-30-22-23-20-19(15(3)16(4)31-20)21(27)25(22)11-8-6-2/h17H,5-14H2,1-4H3/t17-/m1/s1
InChIKeyMIIQVNONJXOQMI-QGZVFWFLSA-N
MW499.72 g/mol
LogP3.78
Rot. Bonds10

About 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

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 (PubChem CID 42008953) has the molecular formula C22H33N3O4S3 and a molecular weight of 499.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID42008953
Molecular FormulaC22H33N3O4S3
Molecular Weight499.72 g/mol
Exact Mass499.16
IUPAC NameN-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCCC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H33N3O4S3/c1-5-7-10-24(17-9-12-32(28,29)14-17)18(26)13-30-22-23-20-19(15(3)16(4)31-20)21(27)25(22)11-8-6-2/h17H,5-14H2,1-4H3/t17-/m1/s1
InChIKeyMIIQVNONJXOQMI-QGZVFWFLSA-N
XLogP3.78
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 42009059
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7887414
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903359
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
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 18269617
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylimidazo[4,5-c]pyridin-2-yl)sulfanylacetamide
CID 97098512
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40903383
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991950
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 8629832
3-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774385
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 42974754
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCCC)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is MIIQVNONJXOQMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33N3O4S3/c1-5-7-10-24(17-9-12-32(28,29)14-17)18(26)13-30-22-23-20-19(15(3)16(4)31-20)21(27)25(22)11-8-6-2/h17H,5-14H2,1-4H3/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.72 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42008953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).