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

C23H26N4OS — CID 1460634

IUPAC[4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
SMILESCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H26N4OS/c1-2-19-24-21(20-17-10-6-7-11-18(17)29-22(20)25-19)26-12-14-27(15-13-26)23(28)16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3
InChIKeyRSUNVBITOJEYPG-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.09
Rot. Bonds3

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

[4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 1460634) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
PubChem CID1460634
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name[4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
SMILESCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H26N4OS/c1-2-19-24-21(20-17-10-6-7-11-18(17)29-22(20)25-19)26-12-14-27(15-13-26)23(28)16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3
InChIKeyRSUNVBITOJEYPG-UHFFFAOYSA-N
XLogP4.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone (CID 1460634) is [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone is CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is RSUNVBITOJEYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-2-19-24-21(20-17-10-6-7-11-18(17)29-22(20)25-19)26-12-14-27(15-13-26)23(28)16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3.
What are the key properties of [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone?
[4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 406.56 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 1460634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).