2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid

C14H18N2O4S — CID 3075769

IUPAC2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid
SMILESCCCCn1c(=O)c2c(C)c(C)sc2n(CC(=O)O)c1=O
InChIInChI=1S/C14H18N2O4S/c1-4-5-6-15-12(19)11-8(2)9(3)21-13(11)16(14(15)20)7-10(17)18/h4-7H2,1-3H3,(H,17,18)
InChIKeyRVCWGAQMKFDRAM-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.73
Rot. Bonds5

About 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid

2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid (PubChem CID 3075769) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid
PubChem CID3075769
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid
SMILESCCCCn1c(=O)c2c(C)c(C)sc2n(CC(=O)O)c1=O
InChIInChI=1S/C14H18N2O4S/c1-4-5-6-15-12(19)11-8(2)9(3)21-13(11)16(14(15)20)7-10(17)18/h4-7H2,1-3H3,(H,17,18)
InChIKeyRVCWGAQMKFDRAM-UHFFFAOYSA-N
XLogP1.73
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid?
The IUPAC name of 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid (CID 3075769) is 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid is CCCCn1c(=O)c2c(C)c(C)sc2n(CC(=O)O)c1=O.
What is the InChIKey of 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid?
The InChIKey is RVCWGAQMKFDRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-5-6-15-12(19)11-8(2)9(3)21-13(11)16(14(15)20)7-10(17)18/h4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid?
2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid is sourced from PubChem (CID 3075769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).