(2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H23N3O7S — CID 44553255

IUPAC(2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H23N3O7S/c1-22(2)12-8-10(13-7-5-11(9-23)24(13)3)4-6-14(12)25(21(33)32-22)19-17(28)15(26)16(27)18(31-19)20(29)30/h4-8,15-19,26-28H,1-3H3,(H,29,30)/t15-,16-,17+,18-,19+/m0/s1
InChIKeyBEUNNGLEJWOZQP-QXCZDIPSSA-N
MW473.51 g/mol
LogP0.81
Rot. Bonds3

About (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 44553255) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID44553255
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name(2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H23N3O7S/c1-22(2)12-8-10(13-7-5-11(9-23)24(13)3)4-6-14(12)25(21(33)32-22)19-17(28)15(26)16(27)18(31-19)20(29)30/h4-8,15-19,26-28H,1-3H3,(H,29,30)/t15-,16-,17+,18-,19+/m0/s1
InChIKeyBEUNNGLEJWOZQP-QXCZDIPSSA-N
XLogP0.81
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 44553255) is (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BEUNNGLEJWOZQP-QXCZDIPSSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-22(2)12-8-10(13-7-5-11(9-23)24(13)3)4-6-14(12)25(21(33)32-22)19-17(28)15(26)16(27)18(31-19)20(29)30/h4-8,15-19,26-28H,1-3H3,(H,29,30)/t15-,16-,17+,18-,19+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 473.51 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 44553255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).