N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C17H14N4OS — CID 9023507

IUPACN-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESC/C(=N/Nc1ncnc2c1oc1ccccc12)c1ccc(C)s1
InChIInChI=1S/C17H14N4OS/c1-10-7-8-14(23-10)11(2)20-21-17-16-15(18-9-19-17)12-5-3-4-6-13(12)22-16/h3-9H,1-2H3,(H,18,19,21)/b20-11-
InChIKeyHMQNRRYJKJHBBB-JAIQZWGSSA-N
MW322.39 g/mol
LogP4.58
Rot. Bonds3

About N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 9023507) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID9023507
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC NameN-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESC/C(=N/Nc1ncnc2c1oc1ccccc12)c1ccc(C)s1
InChIInChI=1S/C17H14N4OS/c1-10-7-8-14(23-10)11(2)20-21-17-16-15(18-9-19-17)12-5-3-4-6-13(12)22-16/h3-9H,1-2H3,(H,18,19,21)/b20-11-
InChIKeyHMQNRRYJKJHBBB-JAIQZWGSSA-N
XLogP4.58
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023464
2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135770959
4-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
CID 135770978
N-propan-2-yl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4678850
N-(cyclooctylideneamino)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023405
N-[(Z)-(2-fluorophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300130
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300302
N-[(4-methylcyclohexylidene)amino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023366
N-[(Z)-thiophen-2-ylmethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9299932
2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol
CID 664112
N-[[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenyl]methyl]acetamide
CID 155947499
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-2,2-dimethylpropanamide
CID 60507824

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 9023507) is N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine is C/C(=N/Nc1ncnc2c1oc1ccccc12)c1ccc(C)s1.
What is the InChIKey of N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is HMQNRRYJKJHBBB-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-10-7-8-14(23-10)11(2)20-21-17-16-15(18-9-19-17)12-5-3-4-6-13(12)22-16/h3-9H,1-2H3,(H,18,19,21)/b20-11-.
What are the key properties of N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 322.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 9023507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).