2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene

C23H26N4O2S — CID 143009752

IUPAC2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene
SMILESC=C/C=C\C=C/C.CCOc1cccc(-c2nc(N)nc3sc(C(=O)NC)cc23)c1
InChIInChI=1S/C16H16N4O2S.C7H10/c1-3-22-10-6-4-5-9(7-10)13-11-8-12(14(21)18-2)23-15(11)20-16(17)19-13;1-3-5-7-6-4-2/h4-8H,3H2,1-2H3,(H,18,21)(H2,17,19,20);3-7H,1H2,2H3/b;6-4-,7-5-
InChIKeyRQWNUNLROBDGJJ-WRFMUYTLSA-N
MW422.55 g/mol
LogP5.00
Rot. Bonds6

About 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene

2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene (PubChem CID 143009752) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene.

Molecular Properties

Compound Name2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene
PubChem CID143009752
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene
SMILESC=C/C=C\C=C/C.CCOc1cccc(-c2nc(N)nc3sc(C(=O)NC)cc23)c1
InChIInChI=1S/C16H16N4O2S.C7H10/c1-3-22-10-6-4-5-9(7-10)13-11-8-12(14(21)18-2)23-15(11)20-16(17)19-13;1-3-5-7-6-4-2/h4-8H,3H2,1-2H3,(H,18,21)(H2,17,19,20);3-7H,1H2,2H3/b;6-4-,7-5-
InChIKeyRQWNUNLROBDGJJ-WRFMUYTLSA-N
XLogP5.00
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11232887
2-amino-N-butan-2-yl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 59519285
2-amino-N-[2-(dimethylamino)ethyl]-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11359791
2-amino-4-phenyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11176281
2-amino-4-[3-(2-ethoxyethoxy)phenyl]-6-methylpyrimidine-5-carbohydrazide
CID 54850597
2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide
CID 54853822
2-amino-N-ethyl-4-methyl-6-(3-propoxyphenyl)pyrimidine-5-carboxamide
CID 54853812
2-amino-4-[3-(2-ethoxyethoxy)phenyl]-6-methylpyrimidine-5-carboxylic acid
CID 54850598
1-[2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 61280554
2-(3-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 61025887
2-(3-ethoxyphenyl)-4-methyl-N-pentyl-1,3-thiazole-5-carboxamide
CID 143281441
4-amino-2-(3-ethoxyphenyl)-N-propan-2-ylpyrimidine-5-carboxamide
CID 83567312

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene?
The IUPAC name of 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene (CID 143009752) is 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene.
What is the SMILES notation for 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene?
The canonical SMILES for 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene is C=C/C=C\C=C/C.CCOc1cccc(-c2nc(N)nc3sc(C(=O)NC)cc23)c1.
What is the InChIKey of 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene?
The InChIKey is RQWNUNLROBDGJJ-WRFMUYTLSA-N. The full InChI is InChI=1S/C16H16N4O2S.C7H10/c1-3-22-10-6-4-5-9(7-10)13-11-8-12(14(21)18-2)23-15(11)20-16(17)19-13;1-3-5-7-6-4-2/h4-8H,3H2,1-2H3,(H,18,21)(H2,17,19,20);3-7H,1H2,2H3/b;6-4-,7-5-.
What are the key properties of 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene?
2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene has a molecular weight of 422.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-ethoxyphenyl)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide;(3Z,5Z)-hepta-1,3,5-triene is sourced from PubChem (CID 143009752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).