2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H29N3OS — CID 171982630

IUPAC2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCN(CCC)c1ccc(C2NC(=O)c3c(sc4c3CCCC4)N2)cc1
InChIInChI=1S/C22H29N3OS/c1-3-13-25(14-4-2)16-11-9-15(10-12-16)20-23-21(26)19-17-7-5-6-8-18(17)27-22(19)24-20/h9-12,20,24H,3-8,13-14H2,1-2H3,(H,23,26)
InChIKeyKRLSULJZINLING-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.11
Rot. Bonds6

About 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 171982630) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID171982630
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCN(CCC)c1ccc(C2NC(=O)c3c(sc4c3CCCC4)N2)cc1
InChIInChI=1S/C22H29N3OS/c1-3-13-25(14-4-2)16-11-9-15(10-12-16)20-23-21(26)19-17-7-5-6-8-18(17)27-22(19)24-20/h9-12,20,24H,3-8,13-14H2,1-2H3,(H,23,26)
InChIKeyKRLSULJZINLING-UHFFFAOYSA-N
XLogP5.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 171982630) is 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCN(CCC)c1ccc(C2NC(=O)c3c(sc4c3CCCC4)N2)cc1.
What is the InChIKey of 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KRLSULJZINLING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-3-13-25(14-4-2)16-11-9-15(10-12-16)20-23-21(26)19-17-7-5-6-8-18(17)27-22(19)24-20/h9-12,20,24H,3-8,13-14H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 383.56 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 171982630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).