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

C22H26N4O2S2 — CID 6491665

IUPACN-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nc2sc(C)cc2c1=O
InChIInChI=1S/C22H26N4O2S2/c1-5-12-26-21(28)18-13-15(4)30-20(18)24-22(26)29-14-19(27)23-16-8-10-17(11-9-16)25(6-2)7-3/h5,8-11,13H,1,6-7,12,14H2,2-4H3,(H,23,27)
InChIKeyPCBIADNGQHFNNC-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.53
Rot. Bonds9

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

N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 6491665) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID6491665
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC NameN-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nc2sc(C)cc2c1=O
InChIInChI=1S/C22H26N4O2S2/c1-5-12-26-21(28)18-13-15(4)30-20(18)24-22(26)29-14-19(27)23-16-8-10-17(11-9-16)25(6-2)7-3/h5,8-11,13H,1,6-7,12,14H2,2-4H3,(H,23,27)
InChIKeyPCBIADNGQHFNNC-UHFFFAOYSA-N
XLogP4.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 6491667
N-[4-(diethylamino)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4306519
2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 19615160
2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2380886
N-(4-methylphenyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1036455
methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53205904
2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 19615173
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2514565
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 38836226

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 6491665) is N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nc2sc(C)cc2c1=O.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is PCBIADNGQHFNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-5-12-26-21(28)18-13-15(4)30-20(18)24-22(26)29-14-19(27)23-16-8-10-17(11-9-16)25(6-2)7-3/h5,8-11,13H,1,6-7,12,14H2,2-4H3,(H,23,27).
What are the key properties of N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 442.61 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 6491665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).