(2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H22N2OS2 — CID 679132

IUPAC(2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccs2)N3)C1
InChIInChI=1S/C18H22N2OS2/c1-18(2,3)10-6-7-11-13(9-10)23-17-14(11)16(21)19-15(20-17)12-5-4-8-22-12/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,21)/t10-,15+/m1/s1
InChIKeyILUKGCHBTXYZLP-BMIGLBTASA-N
MW346.52 g/mol
LogP4.81
Rot. Bonds1

About (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 679132) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID679132
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name(2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccs2)N3)C1
InChIInChI=1S/C18H22N2OS2/c1-18(2,3)10-6-7-11-13(9-10)23-17-14(11)16(21)19-15(20-17)12-5-4-8-22-12/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,21)/t10-,15+/m1/s1
InChIKeyILUKGCHBTXYZLP-BMIGLBTASA-N
XLogP4.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-tert-butyl-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3263547
7-tert-butyl-2-(3-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17077587
7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
(2R)-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719668
7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3801649
(2S,7R)-7-tert-butyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2034460
(2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7013660
(2S,7R)-7-(2-methylbutan-2-yl)-2-phenyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276173
7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23792778
(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27523773
7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4272215
11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3837758

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 679132) is (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccs2)N3)C1.
What is the InChIKey of (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ILUKGCHBTXYZLP-BMIGLBTASA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-18(2,3)10-6-7-11-13(9-10)23-17-14(11)16(21)19-15(20-17)12-5-4-8-22-12/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,21)/t10-,15+/m1/s1.
What are the key properties of (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 346.52 g/mol, XLogP of 4.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 679132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).