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

C23H19ClFN3OS — CID 155807355

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCCC5)cc2Cl)c1
InChIInChI=1S/C23H19ClFN3OS/c24-18-11-16(8-9-19(18)29-12-14-4-3-5-15(25)10-14)28-22-21-17-6-1-2-7-20(17)30-23(21)27-13-26-22/h3-5,8-11,13H,1-2,6-7,12H2,(H,26,27,28)
InChIKeyKWSKFQACJLAHKS-UHFFFAOYSA-N
MW439.94 g/mol
LogP6.69
Rot. Bonds5

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 155807355) has the molecular formula C23H19ClFN3OS and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID155807355
Molecular FormulaC23H19ClFN3OS
Molecular Weight439.94 g/mol
Exact Mass439.09
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCCC5)cc2Cl)c1
InChIInChI=1S/C23H19ClFN3OS/c24-18-11-16(8-9-19(18)29-12-14-4-3-5-15(25)10-14)28-22-21-17-6-1-2-7-20(17)30-23(21)27-13-26-22/h3-5,8-11,13H,1-2,6-7,12H2,(H,26,27,28)
InChIKeyKWSKFQACJLAHKS-UHFFFAOYSA-N
XLogP6.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 155807355) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCCC5)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KWSKFQACJLAHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3OS/c24-18-11-16(8-9-19(18)29-12-14-4-3-5-15(25)10-14)28-22-21-17-6-1-2-7-20(17)30-23(21)27-13-26-22/h3-5,8-11,13H,1-2,6-7,12H2,(H,26,27,28).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 439.94 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155807355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).