2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide

C24H27N3O2S2 — CID 4849104

IUPAC2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C24H27N3O2S2/c1-6-12-26(13-7-2)20(28)15-30-24-25-22-21(19(8-3)17(5)31-22)23(29)27(24)18-11-9-10-16(4)14-18/h6-7,9-11,14H,1-2,8,12-13,15H2,3-5H3
InChIKeyIKRCRLWXCWIEAT-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.92
Rot. Bonds9

About 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide

2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide (PubChem CID 4849104) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
PubChem CID4849104
Molecular FormulaC24H27N3O2S2
Molecular Weight453.63 g/mol
Exact Mass453.15
IUPAC Name2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C24H27N3O2S2/c1-6-12-26(13-7-2)20(28)15-30-24-25-22-21(19(8-3)17(5)31-22)23(29)27(24)18-11-9-10-16(4)14-18/h6-7,9-11,14H,1-2,8,12-13,15H2,3-5H3
InChIKeyIKRCRLWXCWIEAT-UHFFFAOYSA-N
XLogP4.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-6-methyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 166357784
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 7208011
N-ethyl-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 2432591
N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 41378739
2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 45354090
N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40913981
2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2553294
N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 166352678
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 5136052
N-(3-chlorophenyl)-2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126115610
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 2394476

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide (CID 4849104) is 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is IKRCRLWXCWIEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-6-12-26(13-7-2)20(28)15-30-24-25-22-21(19(8-3)17(5)31-22)23(29)27(24)18-11-9-10-16(4)14-18/h6-7,9-11,14H,1-2,8,12-13,15H2,3-5H3.
What are the key properties of 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 453.63 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-methyl-3-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 4849104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).