2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid

C12H16N2O5S2 — CID 80515120

IUPAC2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)NCc1cccs1
InChIInChI=1S/C12H16N2O5S2/c15-11(16)6-9-8-21(18,19)5-3-14(9)12(17)13-7-10-2-1-4-20-10/h1-2,4,9H,3,5-8H2,(H,13,17)(H,15,16)
InChIKeyQSPAYVLPPAVWQB-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.53
Rot. Bonds4

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

2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80515120) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80515120
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)NCc1cccs1
InChIInChI=1S/C12H16N2O5S2/c15-11(16)6-9-8-21(18,19)5-3-14(9)12(17)13-7-10-2-1-4-20-10/h1-2,4,9H,3,5-8H2,(H,13,17)(H,15,16)
InChIKeyQSPAYVLPPAVWQB-UHFFFAOYSA-N
XLogP0.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 80519770
2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113464761
2-[4-(2-thiophen-2-ylethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443935
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
(2R)-2-(benzenesulfonylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 97415022
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516777
3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568260
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518843

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid (CID 80515120) is 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)NCc1cccs1.
What is the InChIKey of 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is QSPAYVLPPAVWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c15-11(16)6-9-8-21(18,19)5-3-14(9)12(17)13-7-10-2-1-4-20-10/h1-2,4,9H,3,5-8H2,(H,13,17)(H,15,16).
What are the key properties of 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 332.40 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80515120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).