3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid

C9H7NO3S2 — CID 82376411

IUPAC3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid
SMILESO=C(O)c1scc2c1SC1(CC1)C(=O)N2
InChIInChI=1S/C9H7NO3S2/c11-7(12)6-5-4(3-14-6)10-8(13)9(15-5)1-2-9/h3H,1-2H2,(H,10,13)(H,11,12)
InChIKeyDTLXJHAGYCBTDK-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.02
Rot. Bonds1

About 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid

3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid (PubChem CID 82376411) has the molecular formula C9H7NO3S2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid.

Molecular Properties

Compound Name3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid
PubChem CID82376411
Molecular FormulaC9H7NO3S2
Molecular Weight241.29 g/mol
Exact Mass240.99
IUPAC Name3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid
SMILESO=C(O)c1scc2c1SC1(CC1)C(=O)N2
InChIInChI=1S/C9H7NO3S2/c11-7(12)6-5-4(3-14-6)10-8(13)9(15-5)1-2-9/h3H,1-2H2,(H,10,13)(H,11,12)
InChIKeyDTLXJHAGYCBTDK-UHFFFAOYSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxospiro[1,4-dihydrothieno[3,4-b]pyrazine-3,1'-cyclopentane]-7-carboxylic acid
CID 82376398
8-chlorospiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one
CID 115096866
8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one
CID 115096863
8-fluorospiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
CID 115097593
2-cyclopropyl-1-methyl-3-oxo-2,4-dihydrothieno[3,4-b]pyrazine-7-carboxylic acid
CID 82376427
8-methoxyspiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-3-one
CID 115097235
6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid
CID 83680915
4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid
CID 112545369
3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid
CID 82376540
5-thia-7-azaspiro[3.4]octane-6,8-dione
CID 137401816
3,4-dibromothiophene-2-carboxylic acid
CID 625409
spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclopentane]-5-carboxylic acid
CID 82376580

Frequently Asked Questions

What is the IUPAC name of 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid?
The IUPAC name of 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid (CID 82376411) is 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid.
What is the SMILES notation for 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid?
The canonical SMILES for 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid is O=C(O)c1scc2c1SC1(CC1)C(=O)N2.
What is the InChIKey of 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid?
The InChIKey is DTLXJHAGYCBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S2/c11-7(12)6-5-4(3-14-6)10-8(13)9(15-5)1-2-9/h3H,1-2H2,(H,10,13)(H,11,12).
What are the key properties of 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid?
3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxospiro[4H-thieno[3,4-b][1,4]thiazine-2,1'-cyclopropane]-7-carboxylic acid is sourced from PubChem (CID 82376411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).