3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid

C26H29N3O4S2 — CID 91297489

IUPAC3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCNC(=O)O)c(Cc3cccc4ccccc34)sc21
InChIInChI=1S/C26H29N3O4S2/c1-16(2)15-29-24-21(23(30)28(3)26(29)33)22(34-13-7-12-27-25(31)32)20(35-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,27H,7,12-15H2,1-3H3,(H,31,32)
InChIKeyXDWNMIJGSFQCFG-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.91
Rot. Bonds9

About 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid

3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid (PubChem CID 91297489) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid.

Molecular Properties

Compound Name3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid
PubChem CID91297489
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCNC(=O)O)c(Cc3cccc4ccccc34)sc21
InChIInChI=1S/C26H29N3O4S2/c1-16(2)15-29-24-21(23(30)28(3)26(29)33)22(34-13-7-12-27-25(31)32)20(35-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,27H,7,12-15H2,1-3H3,(H,31,32)
InChIKeyXDWNMIJGSFQCFG-UHFFFAOYSA-N
XLogP4.91
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea
CID 22257997
2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid
CID 22484120
5-cyclohexylsulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 24825254
3-methyl-1-(2-methylpropyl)-6-[(2-methylquinolin-4-yl)methyl]-5-(1,2-oxazolidine-2-carbonyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 142209677
3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 10228490
4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
CID 69427622
3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile
CID 10115682
3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69429978
5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 18362939
3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde
CID 18366573
3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69430725
3-methyl-6-[(2-methylphenyl)methyl]-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 22258015

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid?
The IUPAC name of 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid (CID 91297489) is 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid.
What is the SMILES notation for 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid?
The canonical SMILES for 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid is CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCNC(=O)O)c(Cc3cccc4ccccc34)sc21.
What is the InChIKey of 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid?
The InChIKey is XDWNMIJGSFQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-16(2)15-29-24-21(23(30)28(3)26(29)33)22(34-13-7-12-27-25(31)32)20(35-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,27H,7,12-15H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid?
3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid has a molecular weight of 511.67 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid is sourced from PubChem (CID 91297489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).