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

C23H19N3O2S — CID 1036473

IUPACN-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide
SMILESO=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)c1ccccc1
InChIInChI=1S/C23H19N3O2S/c27-21(15-6-2-1-3-7-15)26-16-10-12-17(13-11-16)28-22-20-18-8-4-5-9-19(18)29-23(20)25-14-24-22/h1-3,6-7,10-14H,4-5,8-9H2,(H,26,27)
InChIKeyKZCKXQNZBWNDPM-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.61
Rot. Bonds4

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

N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide (PubChem CID 1036473) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide
PubChem CID1036473
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide
SMILESO=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)c1ccccc1
InChIInChI=1S/C23H19N3O2S/c27-21(15-6-2-1-3-7-15)26-16-10-12-17(13-11-16)28-22-20-18-8-4-5-9-19(18)29-23(20)25-14-24-22/h1-3,6-7,10-14H,4-5,8-9H2,(H,26,27)
InChIKeyKZCKXQNZBWNDPM-UHFFFAOYSA-N
XLogP5.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide?
The IUPAC name of N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide (CID 1036473) is N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide.
What is the SMILES notation for N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide?
The canonical SMILES for N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide is O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)c1ccccc1.
What is the InChIKey of N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide?
The InChIKey is KZCKXQNZBWNDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-21(15-6-2-1-3-7-15)26-16-10-12-17(13-11-16)28-22-20-18-8-4-5-9-19(18)29-23(20)25-14-24-22/h1-3,6-7,10-14H,4-5,8-9H2,(H,26,27).
What are the key properties of N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide?
N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide is sourced from PubChem (CID 1036473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).