3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C28H30N2O4S — CID 18829584

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(=O)c3c4c(sc3n(Cc3ccccc3C)c2=O)CCCC4)cc1OC
InChIInChI=1S/C28H30N2O4S/c1-18-8-4-5-9-20(18)17-30-27-25(21-10-6-7-11-24(21)35-27)26(31)29(28(30)32)15-14-19-12-13-22(33-2)23(16-19)34-3/h4-5,8-9,12-13,16H,6-7,10-11,14-15,17H2,1-3H3
InChIKeyPOXUTRCSYCHKAE-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.72
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 18829584) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID18829584
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(=O)c3c4c(sc3n(Cc3ccccc3C)c2=O)CCCC4)cc1OC
InChIInChI=1S/C28H30N2O4S/c1-18-8-4-5-9-20(18)17-30-27-25(21-10-6-7-11-24(21)35-27)26(31)29(28(30)32)15-14-19-12-13-22(33-2)23(16-19)34-3/h4-5,8-9,12-13,16H,6-7,10-11,14-15,17H2,1-3H3
InChIKeyPOXUTRCSYCHKAE-UHFFFAOYSA-N
XLogP4.72
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368
1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829412
3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829408
1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829366
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
3-methyl-7-(2-phenylethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1299609
1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22423602
2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4134213
11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15988024
ethyl 4-benzyl-6-[(2-methylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 15944875
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829379

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 18829584) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is COc1ccc(CCn2c(=O)c3c4c(sc3n(Cc3ccccc3C)c2=O)CCCC4)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is POXUTRCSYCHKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-18-8-4-5-9-20(18)17-30-27-25(21-10-6-7-11-24(21)35-27)26(31)29(28(30)32)15-14-19-12-13-22(33-2)23(16-19)34-3/h4-5,8-9,12-13,16H,6-7,10-11,14-15,17H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 490.63 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18829584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).