2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C13H19NO4S2 — CID 80520300

IUPAC2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1ccsc1C(C)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C13H19NO4S2/c1-9-3-5-19-13(9)10(2)14-4-6-20(17,18)8-11(14)7-12(15)16/h3,5,10-11H,4,6-8H2,1-2H3,(H,15,16)
InChIKeyYGOHJFZZPJBSSF-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.69
Rot. Bonds4

About 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80520300) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80520300
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1ccsc1C(C)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C13H19NO4S2/c1-9-3-5-19-13(9)10(2)14-4-6-20(17,18)8-11(14)7-12(15)16/h3,5,10-11H,4,6-8H2,1-2H3,(H,15,16)
InChIKeyYGOHJFZZPJBSSF-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

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Related Compounds

3-[Benzyl(thiophen-2-ylsulfonyl)amino]propanoic acid
CID 8107868
4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid
CID 63068663
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid
CID 63069451
3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid
CID 80996537
2-[2-[[5-(4-Fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]ethylsulfonyl]acetic acid
CID 121831174
2-[2-[[5-(2-Fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]ethylsulfonyl]acetic acid
CID 121831175
2-[2-[[5-(3-Fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]ethylsulfonyl]acetic acid
CID 121831177
3-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-(2-thienyl)propanoic acid
CID 2764538
1-(1-Thiophen-2-ylpropyl)piperidine-3-carboxylic acid
CID 3601936
(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane
CID 142155595
(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid
CID 143423024
1-[1-(3-Methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid
CID 3264391

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80520300) is 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is Cc1ccsc1C(C)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is YGOHJFZZPJBSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9-3-5-19-13(9)10(2)14-4-6-20(17,18)8-11(14)7-12(15)16/h3,5,10-11H,4,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 317.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80520300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).