2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

C20H22ClN3O3S2 — CID 41167763

IUPAC2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3S2/c1-12-13(2)29-18-17(12)19(26)24(15-7-5-14(21)6-8-15)20(23-18)28-11-16(25)22-9-4-10-27-3/h5-8H,4,9-11H2,1-3H3,(H,22,25)
InChIKeyMUJNCFHCBSHQKX-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.96
Rot. Bonds8

About 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 41167763) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID41167763
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3S2/c1-12-13(2)29-18-17(12)19(26)24(15-7-5-14(21)6-8-15)20(23-18)28-11-16(25)22-9-4-10-27-3/h5-8H,4,9-11H2,1-3H3,(H,22,25)
InChIKeyMUJNCFHCBSHQKX-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 126210030
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 41167764
N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126205641
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 2191923
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
3-(4-chlorophenyl)-5,6-dimethyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 42985401
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 112780132
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 39049485
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7359967
2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 42975295
2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 126221441

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 41167763) is 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is MUJNCFHCBSHQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-12-13(2)29-18-17(12)19(26)24(15-7-5-14(21)6-8-15)20(23-18)28-11-16(25)22-9-4-10-27-3/h5-8H,4,9-11H2,1-3H3,(H,22,25).
What are the key properties of 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 452.00 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 41167763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).