2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide

C20H21N3O2S2 — CID 1076144

IUPAC2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H21N3O2S2/c1-5-10-23-19(25)17-13(3)14(4)27-18(17)22-20(23)26-11-16(24)21-15-9-7-6-8-12(15)2/h5-9H,1,10-11H2,2-4H3,(H,21,24)
InChIKeyXHXUNKAHDWIKBP-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.30
Rot. Bonds6

About 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 1076144) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID1076144
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H21N3O2S2/c1-5-10-23-19(25)17-13(3)14(4)27-18(17)22-20(23)26-11-16(24)21-15-9-7-6-8-12(15)2/h5-9H,1,10-11H2,2-4H3,(H,21,24)
InChIKeyXHXUNKAHDWIKBP-UHFFFAOYSA-N
XLogP4.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.30
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-(4-Oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
CID 1150683
2-(methylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 4325210
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanecarboxamide
CID 135429093
2-(2-Hydroxyethylsulfanyl)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 5295978
2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide
CID 135478170
N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
CID 137347757
N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
CID 137347758
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
4-methyl-2-oxo-N-(4-propan-2-ylphenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 16017914
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide (CID 1076144) is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2C)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
The InChIKey is XHXUNKAHDWIKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-5-10-23-19(25)17-13(3)14(4)27-18(17)22-20(23)26-11-16(24)21-15-9-7-6-8-12(15)2/h5-9H,1,10-11H2,2-4H3,(H,21,24).
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 1076144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).