N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine

C18H15N3OS — CID 59262747

IUPACN-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESCOc1cccc(Nc2ncc3c(n2)-c2ccccc2SC3)c1
InChIInChI=1S/C18H15N3OS/c1-22-14-6-4-5-13(9-14)20-18-19-10-12-11-23-16-8-3-2-7-15(16)17(12)21-18/h2-10H,11H2,1H3,(H,19,20,21)
InChIKeyVVDUCYWHMWCZDC-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.50
Rot. Bonds3

About N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine

N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine (PubChem CID 59262747) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
PubChem CID59262747
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC NameN-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESCOc1cccc(Nc2ncc3c(n2)-c2ccccc2SC3)c1
InChIInChI=1S/C18H15N3OS/c1-22-14-6-4-5-13(9-14)20-18-19-10-12-11-23-16-8-3-2-7-15(16)17(12)21-18/h2-10H,11H2,1H3,(H,19,20,21)
InChIKeyVVDUCYWHMWCZDC-UHFFFAOYSA-N
XLogP4.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine (CID 59262747) is N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine is COc1cccc(Nc2ncc3c(n2)-c2ccccc2SC3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The InChIKey is VVDUCYWHMWCZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-22-14-6-4-5-13(9-14)20-18-19-10-12-11-23-16-8-3-2-7-15(16)17(12)21-18/h2-10H,11H2,1H3,(H,19,20,21).
What are the key properties of N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine has a molecular weight of 321.41 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 59262747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).