7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H30N2OS — CID 53268679

IUPAC7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C24H30N2OS/c1-23(2,3)15-9-7-14(8-10-15)20-25-21(27)19-17-12-11-16(24(4,5)6)13-18(17)28-22(19)26-20/h7-10,16H,11-13H2,1-6H3,(H,25,26,27)
InChIKeyWTGWTTQHPNMHFM-UHFFFAOYSA-N
MW394.58 g/mol
LogP6.10
Rot. Bonds1

About 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 53268679) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID53268679
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C24H30N2OS/c1-23(2,3)15-9-7-14(8-10-15)20-25-21(27)19-17-12-11-16(24(4,5)6)13-18(17)28-22(19)26-20/h7-10,16H,11-13H2,1-6H3,(H,25,26,27)
InChIKeyWTGWTTQHPNMHFM-UHFFFAOYSA-N
XLogP6.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136821330
(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 711317
7-tert-butyl-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268971
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
CID 5018360
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126267230
(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 712504
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
7-tert-butyl-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3228501
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 92719547

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 53268679) is 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C(C)(C)C)C4)cc1.
What is the InChIKey of 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WTGWTTQHPNMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-23(2,3)15-9-7-14(8-10-15)20-25-21(27)19-17-12-11-16(24(4,5)6)13-18(17)28-22(19)26-20/h7-10,16H,11-13H2,1-6H3,(H,25,26,27).
What are the key properties of 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 394.58 g/mol, XLogP of 6.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53268679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).