4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

C18H18N4OS2 — CID 2311761

IUPAC4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESO=C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C18H18N4OS2/c23-14-10-22(8-7-19-14)17-15-11-4-1-2-5-12(11)25-18(15)21-16(20-17)13-6-3-9-24-13/h3,6,9H,1-2,4-5,7-8,10H2,(H,19,23)
InChIKeyLFIXGMWEQZLUHI-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.23
Rot. Bonds2

About 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one (PubChem CID 2311761) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
PubChem CID2311761
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESO=C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C18H18N4OS2/c23-14-10-22(8-7-19-14)17-15-11-4-1-2-5-12(11)25-18(15)21-16(20-17)13-6-3-9-24-13/h3,6,9H,1-2,4-5,7-8,10H2,(H,19,23)
InChIKeyLFIXGMWEQZLUHI-UHFFFAOYSA-N
XLogP3.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The IUPAC name of 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one (CID 2311761) is 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one.
What is the SMILES notation for 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The canonical SMILES for 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one is O=C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1.
What is the InChIKey of 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The InChIKey is LFIXGMWEQZLUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c23-14-10-22(8-7-19-14)17-15-11-4-1-2-5-12(11)25-18(15)21-16(20-17)13-6-3-9-24-13/h3,6,9H,1-2,4-5,7-8,10H2,(H,19,23).
What are the key properties of 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one has a molecular weight of 370.50 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one is sourced from PubChem (CID 2311761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).