N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide

C23H20N4O2S — CID 3937636

IUPACN-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H20N4O2S/c1-14(28)25-16-8-10-17(11-9-16)29-22-20-18-6-2-3-7-19(18)30-23(20)27-21(26-22)15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7H2,1H3,(H,25,28)
InChIKeyOPVJAHPPEDNYIP-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.38
Rot. Bonds4

About N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide

N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide (PubChem CID 3937636) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide
PubChem CID3937636
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H20N4O2S/c1-14(28)25-16-8-10-17(11-9-16)29-22-20-18-6-2-3-7-19(18)30-23(20)27-21(26-22)15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7H2,1H3,(H,25,28)
InChIKeyOPVJAHPPEDNYIP-UHFFFAOYSA-N
XLogP5.38
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide?
The IUPAC name of N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide (CID 3937636) is N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide is CC(=O)Nc1ccc(Oc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide?
The InChIKey is OPVJAHPPEDNYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-14(28)25-16-8-10-17(11-9-16)29-22-20-18-6-2-3-7-19(18)30-23(20)27-21(26-22)15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7H2,1H3,(H,25,28).
What are the key properties of N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide?
N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide has a molecular weight of 416.51 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide is sourced from PubChem (CID 3937636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).