2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

C13H19N3O4S — CID 22333445

IUPAC2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)NCCN)c2C(=O)O)CO1
InChIInChI=1S/C13H19N3O4S/c1-13(2)5-7-8(6-20-13)21-10(9(7)11(17)18)16-12(19)15-4-3-14/h3-6,14H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySHMREONEKAGHBK-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.38
Rot. Bonds4

About 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 22333445) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
PubChem CID22333445
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)NCCN)c2C(=O)O)CO1
InChIInChI=1S/C13H19N3O4S/c1-13(2)5-7-8(6-20-13)21-10(9(7)11(17)18)16-12(19)15-4-3-14/h3-6,14H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySHMREONEKAGHBK-UHFFFAOYSA-N
XLogP1.38
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (CID 22333445) is 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is CC1(C)Cc2c(sc(NC(=O)NCCN)c2C(=O)O)CO1.
What is the InChIKey of 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is SHMREONEKAGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2)5-7-8(6-20-13)21-10(9(7)11(17)18)16-12(19)15-4-3-14/h3-6,14H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 22333445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).