2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate

C12H20N2O5S2 — CID 174472090

IUPAC2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate
SMILESCC(C)COC(=O)c1ccc(CN2CC(O)NS2(O)O)s1
InChIInChI=1S/C12H20N2O5S2/c1-8(2)7-19-12(16)10-4-3-9(20-10)5-14-6-11(15)13-21(14,17)18/h3-4,8,11,13,15,17-18H,5-7H2,1-2H3
InChIKeyLOBLPFQWOUSINC-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.87
Rot. Bonds5

About 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate

2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate (PubChem CID 174472090) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate
PubChem CID174472090
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate
SMILESCC(C)COC(=O)c1ccc(CN2CC(O)NS2(O)O)s1
InChIInChI=1S/C12H20N2O5S2/c1-8(2)7-19-12(16)10-4-3-9(20-10)5-14-6-11(15)13-21(14,17)18/h3-4,8,11,13,15,17-18H,5-7H2,1-2H3
InChIKeyLOBLPFQWOUSINC-UHFFFAOYSA-N
XLogP1.87
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate (CID 174472090) is 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate is CC(C)COC(=O)c1ccc(CN2CC(O)NS2(O)O)s1.
What is the InChIKey of 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate?
The InChIKey is LOBLPFQWOUSINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-8(2)7-19-12(16)10-4-3-9(20-10)5-14-6-11(15)13-21(14,17)18/h3-4,8,11,13,15,17-18H,5-7H2,1-2H3.
What are the key properties of 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate?
2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 174472090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).