5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid

C11H15NO5S2 — CID 62805219

IUPAC5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)N1CCCSCC1
InChIInChI=1S/C11H15NO5S2/c1-8-10(7-9(17-8)11(13)14)19(15,16)12-3-2-5-18-6-4-12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyKVVNWFBMCUZWHB-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.41
Rot. Bonds3

About 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid

5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid (PubChem CID 62805219) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid
PubChem CID62805219
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)N1CCCSCC1
InChIInChI=1S/C11H15NO5S2/c1-8-10(7-9(17-8)11(13)14)19(15,16)12-3-2-5-18-6-4-12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyKVVNWFBMCUZWHB-UHFFFAOYSA-N
XLogP1.41
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid (CID 62805219) is 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1S(=O)(=O)N1CCCSCC1.
What is the InChIKey of 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid?
The InChIKey is KVVNWFBMCUZWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-8-10(7-9(17-8)11(13)14)19(15,16)12-3-2-5-18-6-4-12/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid?
5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid is sourced from PubChem (CID 62805219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).