7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H30N2OS — CID 3472798

IUPAC7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)C1CCc2c(sc3c2C(=O)NC(C(C)=Cc2ccccc2)N3)C1
InChIInChI=1S/C24H30N2OS/c1-5-24(3,4)17-11-12-18-19(14-17)28-23-20(18)22(27)25-21(26-23)15(2)13-16-9-7-6-8-10-16/h6-10,13,17,21,26H,5,11-12,14H2,1-4H3,(H,25,27)
InChIKeyBSAZLPIDHYDOHS-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.87
Rot. Bonds4

About 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3472798) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3472798
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)C1CCc2c(sc3c2C(=O)NC(C(C)=Cc2ccccc2)N3)C1
InChIInChI=1S/C24H30N2OS/c1-5-24(3,4)17-11-12-18-19(14-17)28-23-20(18)22(27)25-21(26-23)15(2)13-16-9-7-6-8-10-16/h6-10,13,17,21,26H,5,11-12,14H2,1-4H3,(H,25,27)
InChIKeyBSAZLPIDHYDOHS-UHFFFAOYSA-N
XLogP5.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2S,7R)-7-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276169
(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
(5R)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931420
(5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7275518
2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3767201
5-(1-phenylprop-1-en-2-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3272419
(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2347035
(2R,7S)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276302
(2R,7R)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276301
(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280855
(2S,7S)-2-(4-fluorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7279774
(2S,7R)-2-(3,4-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280851

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3472798) is 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)C1CCc2c(sc3c2C(=O)NC(C(C)=Cc2ccccc2)N3)C1.
What is the InChIKey of 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BSAZLPIDHYDOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-5-24(3,4)17-11-12-18-19(14-17)28-23-20(18)22(27)25-21(26-23)15(2)13-16-9-7-6-8-10-16/h6-10,13,17,21,26H,5,11-12,14H2,1-4H3,(H,25,27).
What are the key properties of 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 394.58 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3472798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).