N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C18H15Cl2N3O2S2 — CID 989907

IUPACN-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)cc2c1=O
InChIInChI=1S/C18H15Cl2N3O2S2/c1-3-6-23-17(25)12-7-10(2)27-16(12)22-18(23)26-9-15(24)21-14-8-11(19)4-5-13(14)20/h3-5,7-8H,1,6,9H2,2H3,(H,21,24)
InChIKeyLYAVFZGLFLSUQF-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.99
Rot. Bonds6

About N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 989907) has the molecular formula C18H15Cl2N3O2S2 and a molecular weight of 440.38 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID989907
Molecular FormulaC18H15Cl2N3O2S2
Molecular Weight440.38 g/mol
Exact Mass439.00
IUPAC NameN-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)cc2c1=O
InChIInChI=1S/C18H15Cl2N3O2S2/c1-3-6-23-17(25)12-7-10(2)27-16(12)22-18(23)26-9-15(24)21-14-8-11(19)4-5-13(14)20/h3-5,7-8H,1,6,9H2,2H3,(H,21,24)
InChIKeyLYAVFZGLFLSUQF-UHFFFAOYSA-N
XLogP4.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.99
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-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 6460856
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
3-(2-chlorophenyl)-2-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 901565
N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989868
2-[[2-(6-Chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2487681
2-[[2-[7-Chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2611059
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 3317215
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 6491562
2-(4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 8899214
2-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propylsulfanyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 10527490
2-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propylsulfanyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 10575471
2-(2-Chloroanilino)-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 118724084

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 989907) is N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)cc2c1=O.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is LYAVFZGLFLSUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S2/c1-3-6-23-17(25)12-7-10(2)27-16(12)22-18(23)26-9-15(24)21-14-8-11(19)4-5-13(14)20/h3-5,7-8H,1,6,9H2,2H3,(H,21,24).
What are the key properties of N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 440.38 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 989907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).