1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone

C21H29ClN4OS — CID 3197480

IUPAC1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone
SMILESCC1CCc2c(sc3nc(C(C)(C)C)nc(N4CCN(C(=O)CCl)CC4)c23)C1
InChIInChI=1S/C21H29ClN4OS/c1-13-5-6-14-15(11-13)28-19-17(14)18(23-20(24-19)21(2,3)4)26-9-7-25(8-10-26)16(27)12-22/h13H,5-12H2,1-4H3
InChIKeyIRKSULICTUSQPI-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.00
Rot. Bonds2

About 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone

1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone (PubChem CID 3197480) has the molecular formula C21H29ClN4OS and a molecular weight of 421.01 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone
PubChem CID3197480
Molecular FormulaC21H29ClN4OS
Molecular Weight421.01 g/mol
Exact Mass420.18
IUPAC Name1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone
SMILESCC1CCc2c(sc3nc(C(C)(C)C)nc(N4CCN(C(=O)CCl)CC4)c23)C1
InChIInChI=1S/C21H29ClN4OS/c1-13-5-6-14-15(11-13)28-19-17(14)18(23-20(24-19)21(2,3)4)26-9-7-25(8-10-26)16(27)12-22/h13H,5-12H2,1-4H3
InChIKeyIRKSULICTUSQPI-UHFFFAOYSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone (CID 3197480) is 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone is CC1CCc2c(sc3nc(C(C)(C)C)nc(N4CCN(C(=O)CCl)CC4)c23)C1.
What is the InChIKey of 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone?
The InChIKey is IRKSULICTUSQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4OS/c1-13-5-6-14-15(11-13)28-19-17(14)18(23-20(24-19)21(2,3)4)26-9-7-25(8-10-26)16(27)12-22/h13H,5-12H2,1-4H3.
What are the key properties of 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone?
1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone has a molecular weight of 421.01 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone is sourced from PubChem (CID 3197480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).