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

C20H21N3O3S2 — CID 989903

IUPACN-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc(C)cc2c1=O
InChIInChI=1S/C20H21N3O3S2/c1-5-8-23-19(25)14-10-13(3)28-18(14)22-20(23)27-11-17(24)21-15-9-12(2)6-7-16(15)26-4/h5-7,9-10H,1,8,11H2,2-4H3,(H,21,24)
InChIKeyMWPRHZJSNLLUAR-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.00
Rot. Bonds7

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

N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 989903) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID989903
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc(C)cc2c1=O
InChIInChI=1S/C20H21N3O3S2/c1-5-8-23-19(25)14-10-13(3)28-18(14)22-20(23)27-11-17(24)21-15-9-12(2)6-7-16(15)26-4/h5-7,9-10H,1,8,11H2,2-4H3,(H,21,24)
InChIKeyMWPRHZJSNLLUAR-UHFFFAOYSA-N
XLogP4.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-({3-ethyl-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide
CID 6624353
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9981671
3-Amino-6-ethyl-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-thieno[2,3-d]pyrimidin-4-one
CID 10072920
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-thieno[2,3-d]pyrimidin-4-one
CID 10646351
3-ethyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 725312
N-{2-[(2-methoxyanilino)carbonyl]phenyl}-2-thiophenecarboxamide
CID 1116978
2-({3-[2-(dimethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(2-methoxyphenyl)acetamide
CID 16189411
Thiophene-3-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 9999428
3-Methyl-thiophene-2-carboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-amide
CID 10021391
3-Methyl-thiophene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 10407915
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}thiophene-3-carboxamide
CID 11725128
N-(2-methoxyphenyl)-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1078286

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 989903) is N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc(C)cc2c1=O.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is MWPRHZJSNLLUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-5-8-23-19(25)14-10-13(3)28-18(14)22-20(23)27-11-17(24)21-15-9-12(2)6-7-16(15)26-4/h5-7,9-10H,1,8,11H2,2-4H3,(H,21,24).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 415.54 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 989903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).