N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide

C24H22N4OS — CID 69058758

IUPACN-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)C=Cc2cccc(C)c2)cc1
InChIInChI=1S/C24H22N4OS/c1-3-19-21(22-23(25)26-14-27-24(22)30-19)17-8-10-18(11-9-17)28-20(29)12-7-16-6-4-5-15(2)13-16/h4-14H,3H2,1-2H3,(H,28,29)(H2,25,26,27)
InChIKeySUZJFEHKSBGINU-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.46
Rot. Bonds5

About N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide

N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 69058758) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide
PubChem CID69058758
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC NameN-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)C=Cc2cccc(C)c2)cc1
InChIInChI=1S/C24H22N4OS/c1-3-19-21(22-23(25)26-14-27-24(22)30-19)17-8-10-18(11-9-17)28-20(29)12-7-16-6-4-5-15(2)13-16/h4-14H,3H2,1-2H3,(H,28,29)(H2,25,26,27)
InChIKeySUZJFEHKSBGINU-UHFFFAOYSA-N
XLogP5.46
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 69058611
N-[4-[4-amino-6-(2-hydroxyethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-methylphenyl)acetamide
CID 69055065
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
CID 69056645
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-morpholin-4-ylphenyl)urea
CID 69058929
1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea
CID 69062002
(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 46457220
(E)-3-(3-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 31494703
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
2-methyl-N-[4-[3-(3-methylphenyl)prop-2-enoylamino]phenyl]propanamide
CID 78773493
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 35334560

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide (CID 69058758) is N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide is CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)C=Cc2cccc(C)c2)cc1.
What is the InChIKey of N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is SUZJFEHKSBGINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-3-19-21(22-23(25)26-14-27-24(22)30-19)17-8-10-18(11-9-17)28-20(29)12-7-16-6-4-5-15(2)13-16/h4-14H,3H2,1-2H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide?
N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 414.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 69058758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).