2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid

C26H26N2O5S2 — CID 10601796

IUPAC2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCCOc1ccc(-c2sc3c(c2C)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1
InChIInChI=1S/C26H26N2O5S2/c1-4-13-33-19-11-9-17(10-12-19)23-16(2)22-24(31)27(15-21(29)30)26(32)28(25(22)35-23)14-18-7-5-6-8-20(18)34-3/h5-12H,4,13-15H2,1-3H3,(H,29,30)
InChIKeyZGVRKVSFLWQELV-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.84
Rot. Bonds9

About 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 10601796) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID10601796
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC Name2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCCOc1ccc(-c2sc3c(c2C)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1
InChIInChI=1S/C26H26N2O5S2/c1-4-13-33-19-11-9-17(10-12-19)23-16(2)22-24(31)27(15-21(29)30)26(32)28(25(22)35-23)14-18-7-5-6-8-20(18)34-3/h5-12H,4,13-15H2,1-3H3,(H,29,30)
InChIKeyZGVRKVSFLWQELV-UHFFFAOYSA-N
XLogP4.84
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 10601796) is 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid is CCCOc1ccc(-c2sc3c(c2C)c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2SC)cc1.
What is the InChIKey of 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is ZGVRKVSFLWQELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-4-13-33-19-11-9-17(10-12-19)23-16(2)22-24(31)27(15-21(29)30)26(32)28(25(22)35-23)14-18-7-5-6-8-20(18)34-3/h5-12H,4,13-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 510.64 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 10601796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).