N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C23H21N3OS — CID 134152595

IUPACN-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H21N3OS/c1-27-17-13-11-16(12-14-17)24-22-20-18-9-5-6-10-19(18)28-23(20)26-21(25-22)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25,26)
InChIKeyHDSJXVWRSUGABT-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.99
Rot. Bonds4

About N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 134152595) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID134152595
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC NameN-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H21N3OS/c1-27-17-13-11-16(12-14-17)24-22-20-18-9-5-6-10-19(18)28-23(20)26-21(25-22)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25,26)
InChIKeyHDSJXVWRSUGABT-UHFFFAOYSA-N
XLogP5.99
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 134152595) is N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COc1ccc(Nc2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HDSJXVWRSUGABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-27-17-13-11-16(12-14-17)24-22-20-18-9-5-6-10-19(18)28-23(20)26-21(25-22)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25,26).
What are the key properties of N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 387.51 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134152595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).