4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C16H21ClN2OS — CID 116701230

IUPAC4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCOC(c1nc(Cl)c2c3c(sc2n1)CCCC3)C(C)C
InChIInChI=1S/C16H21ClN2OS/c1-4-20-13(9(2)3)15-18-14(17)12-10-7-5-6-8-11(10)21-16(12)19-15/h9,13H,4-8H2,1-3H3
InChIKeyJYHWLCRHJZVLFG-UHFFFAOYSA-N
MW324.88 g/mol
LogP4.96
Rot. Bonds4

About 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 116701230) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID116701230
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCOC(c1nc(Cl)c2c3c(sc2n1)CCCC3)C(C)C
InChIInChI=1S/C16H21ClN2OS/c1-4-20-13(9(2)3)15-18-14(17)12-10-7-5-6-8-11(10)21-16(12)19-15/h9,13H,4-8H2,1-3H3
InChIKeyJYHWLCRHJZVLFG-UHFFFAOYSA-N
XLogP4.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-(1-ethoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 64534822
2-(1-methoxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 116728437
10-(1-methoxy-2-methylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 116728388
2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 65133905
2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 116728385
12-chloro-10-propan-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 82316421
1-(3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-N,N-dimethylmethanamine
CID 24712198
4,6-dichloro-5-cyclopentyl-2-(1-ethoxy-2-methylpropyl)pyrimidine
CID 116706723
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
12-chloro-10-[(4-methylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 63498572
N-ethyl-10-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189030
4-ethoxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 5034150

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 116701230) is 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCOC(c1nc(Cl)c2c3c(sc2n1)CCCC3)C(C)C.
What is the InChIKey of 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JYHWLCRHJZVLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-4-20-13(9(2)3)15-18-14(17)12-10-7-5-6-8-11(10)21-16(12)19-15/h9,13H,4-8H2,1-3H3.
What are the key properties of 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 324.88 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 116701230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).