3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid

C11H15NO4S2 — CID 103251408

IUPAC3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H15NO4S2/c13-11(14)10-8(3-4-17-10)6-12-9-2-1-5-18(15,16)7-9/h3-4,9,12H,1-2,5-7H2,(H,13,14)
InChIKeyNLZYHPSUDUTLQO-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.11
Rot. Bonds4

About 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid

3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103251408) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103251408
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H15NO4S2/c13-11(14)10-8(3-4-17-10)6-12-9-2-1-5-18(15,16)7-9/h3-4,9,12H,1-2,5-7H2,(H,13,14)
InChIKeyNLZYHPSUDUTLQO-UHFFFAOYSA-N
XLogP1.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
CID 103230831
3-[[(1,1-dioxothian-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103251395
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922527
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
3-[[(5-oxopyrrolidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106190644
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336180
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid (CID 103251408) is 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNC1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is NLZYHPSUDUTLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c13-11(14)10-8(3-4-17-10)6-12-9-2-1-5-18(15,16)7-9/h3-4,9,12H,1-2,5-7H2,(H,13,14).
What are the key properties of 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid?
3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103251408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).