7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H35N3O3S — CID 56859769

IUPAC7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)OCCCn1cnc2sc3c(c2c1=O)CCC(NCC1(O)CCCCC1)C3
InChIInChI=1S/C23H35N3O3S/c1-16(2)29-12-6-11-26-15-25-21-20(22(26)27)18-8-7-17(13-19(18)30-21)24-14-23(28)9-4-3-5-10-23/h15-17,24,28H,3-14H2,1-2H3
InChIKeyITGXEWMMDBFGHL-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.42
Rot. Bonds8

About 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 56859769) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID56859769
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)OCCCn1cnc2sc3c(c2c1=O)CCC(NCC1(O)CCCCC1)C3
InChIInChI=1S/C23H35N3O3S/c1-16(2)29-12-6-11-26-15-25-21-20(22(26)27)18-8-7-17(13-19(18)30-21)24-14-23(28)9-4-3-5-10-23/h15-17,24,28H,3-14H2,1-2H3
InChIKeyITGXEWMMDBFGHL-UHFFFAOYSA-N
XLogP3.42
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-propan-2-yloxypropyl)-7-(prop-2-enylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56918014
3-butyl-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45213483
3-(cyclohexylmethyl)-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56854024
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 46606331
(7S)-7-[(4-fluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26339342
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
7-(3-propan-2-yloxypropylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246034
(7R)-3-butyl-7-(2-methylsulfanylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125155244
(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29085373
3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45198967
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45199579

Frequently Asked Questions

What is the IUPAC name of 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 56859769) is 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)OCCCn1cnc2sc3c(c2c1=O)CCC(NCC1(O)CCCCC1)C3.
What is the InChIKey of 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ITGXEWMMDBFGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-16(2)29-12-6-11-26-15-25-21-20(22(26)27)18-8-7-17(13-19(18)30-21)24-14-23(28)9-4-3-5-10-23/h15-17,24,28H,3-14H2,1-2H3.
What are the key properties of 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 433.62 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-hydroxycyclohexyl)methylamino]-3-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56859769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).