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

C19H18ClN3O2S2 — CID 41167764

IUPAC2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S2/c1-4-9-21-15(24)10-26-19-22-17-16(11(2)12(3)27-17)18(25)23(19)14-7-5-13(20)6-8-14/h4-8H,1,9-10H2,2-3H3,(H,21,24)
InChIKeyCNIQHOWUBCYMBP-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.11
Rot. Bonds6

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

2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide (PubChem CID 41167764) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
PubChem CID41167764
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S2/c1-4-9-21-15(24)10-26-19-22-17-16(11(2)12(3)27-17)18(25)23(19)14-7-5-13(20)6-8-14/h4-8H,1,9-10H2,2-3H3,(H,21,24)
InChIKeyCNIQHOWUBCYMBP-UHFFFAOYSA-N
XLogP4.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 41167763
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 2191923
2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 126210030
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
3-(4-chlorophenyl)-5,6-dimethyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 42985401
(2S)-2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 7681803
N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126205641
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856

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-prop-2-enylacetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide (CID 41167764) is 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide is C=CCNC(=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-prop-2-enylacetamide?
The InChIKey is CNIQHOWUBCYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-4-9-21-15(24)10-26-19-22-17-16(11(2)12(3)27-17)18(25)23(19)14-7-5-13(20)6-8-14/h4-8H,1,9-10H2,2-3H3,(H,21,24).
What are the key properties of 2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide?
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide has a molecular weight of 419.96 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-prop-2-enylacetamide is sourced from PubChem (CID 41167764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).