(2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H28N2O3S — CID 92715306

IUPAC(2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2c3sc4c(c3C(=O)N[C@@H]2c2ccc(C)cc2)CCCC4)cc1OC
InChIInChI=1S/C26H28N2O3S/c1-16-8-11-18(12-9-16)24-27-25(29)23-19-6-4-5-7-22(19)32-26(23)28(24)15-17-10-13-20(30-2)21(14-17)31-3/h8-14,24H,4-7,15H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyPMTPUCMPEATYJY-DEOSSOPVSA-N
MW448.59 g/mol
LogP5.40
Rot. Bonds5

About (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 92715306) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID92715306
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2c3sc4c(c3C(=O)N[C@@H]2c2ccc(C)cc2)CCCC4)cc1OC
InChIInChI=1S/C26H28N2O3S/c1-16-8-11-18(12-9-16)24-27-25(29)23-19-6-4-5-7-22(19)32-26(23)28(24)15-17-10-13-20(30-2)21(14-17)31-3/h8-14,24H,4-7,15H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyPMTPUCMPEATYJY-DEOSSOPVSA-N
XLogP5.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92715317
(2R)-2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957962
2-(3-ethoxy-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770727
(3R,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)azetidin-2-one
CID 124503193
(3S,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)azetidin-2-one
CID 124503191
5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173781
2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23967736
(5R)-11-benzyl-5-(3,4-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 40796357
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
3-amino-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 102536846
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12862337
1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,3-diazinan-2-one
CID 59011747

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 92715306) is (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(CN2c3sc4c(c3C(=O)N[C@@H]2c2ccc(C)cc2)CCCC4)cc1OC.
What is the InChIKey of (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PMTPUCMPEATYJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-16-8-11-18(12-9-16)24-27-25(29)23-19-6-4-5-7-22(19)32-26(23)28(24)15-17-10-13-20(30-2)21(14-17)31-3/h8-14,24H,4-7,15H2,1-3H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 448.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92715306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).