N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

C21H15N3OS — CID 18383036

IUPACN-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(-c4ccc(OC)cc4)sc23)c1
InChIInChI=1S/C21H15N3OS/c1-3-14-5-4-6-16(11-14)24-21-20-18(22-13-23-21)12-19(26-20)15-7-9-17(25-2)10-8-15/h1,4-13H,2H3,(H,22,23,24)
InChIKeyOLIDNXWCIKAEEA-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.09
Rot. Bonds4

About N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 18383036) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID18383036
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC NameN-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(-c4ccc(OC)cc4)sc23)c1
InChIInChI=1S/C21H15N3OS/c1-3-14-5-4-6-16(11-14)24-21-20-18(22-13-23-21)12-19(26-20)15-7-9-17(25-2)10-8-15/h1,4-13H,2H3,(H,22,23,24)
InChIKeyOLIDNXWCIKAEEA-UHFFFAOYSA-N
XLogP5.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 18383085
3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
CID 89438870
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 155537576
(2R)-1-N-[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]butane-1,2-diamine
CID 166381478
6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 25167010
6-(4-methoxyphenyl)-N-[(3R)-oxolan-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 166238983
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (CID 18383036) is N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is C#Cc1cccc(Nc2ncnc3cc(-c4ccc(OC)cc4)sc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is OLIDNXWCIKAEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS/c1-3-14-5-4-6-16(11-14)24-21-20-18(22-13-23-21)12-19(26-20)15-7-9-17(25-2)10-8-15/h1,4-13H,2H3,(H,22,23,24).
What are the key properties of N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 357.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 18383036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).