2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C23H21N3O4S3 — CID 140643159

IUPAC2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCSc1ccccc1[C@H](c1nc2cccnc2s1)C1CCOc2cc(S(N)(=O)=O)ccc2O1
InChIInChI=1S/C23H21N3O4S3/c1-31-20-7-3-2-5-15(20)21(23-26-16-6-4-11-25-22(16)32-23)18-10-12-29-19-13-14(33(24,27)28)8-9-17(19)30-18/h2-9,11,13,18,21H,10,12H2,1H3,(H2,24,27,28)/t18?,21-/m0/s1
InChIKeyFFCNEHWUXIDZGE-ZYZRXSCRSA-N
MW499.64 g/mol
LogP4.42
Rot. Bonds5

About 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 140643159) has the molecular formula C23H21N3O4S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound Name2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID140643159
Molecular FormulaC23H21N3O4S3
Molecular Weight499.64 g/mol
Exact Mass499.07
IUPAC Name2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCSc1ccccc1[C@H](c1nc2cccnc2s1)C1CCOc2cc(S(N)(=O)=O)ccc2O1
InChIInChI=1S/C23H21N3O4S3/c1-31-20-7-3-2-5-15(20)21(23-26-16-6-4-11-25-22(16)32-23)18-10-12-29-19-13-14(33(24,27)28)8-9-17(19)30-18/h2-9,11,13,18,21H,10,12H2,1H3,(H2,24,27,28)/t18?,21-/m0/s1
InChIKeyFFCNEHWUXIDZGE-ZYZRXSCRSA-N
XLogP4.42
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 140643159) is 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CSc1ccccc1[C@H](c1nc2cccnc2s1)C1CCOc2cc(S(N)(=O)=O)ccc2O1.
What is the InChIKey of 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is FFCNEHWUXIDZGE-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H21N3O4S3/c1-31-20-7-3-2-5-15(20)21(23-26-16-6-4-11-25-22(16)32-23)18-10-12-29-19-13-14(33(24,27)28)8-9-17(19)30-18/h2-9,11,13,18,21H,10,12H2,1H3,(H2,24,27,28)/t18?,21-/m0/s1.
What are the key properties of 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 499.64 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2-methylsulfanylphenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 140643159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).