(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

C23H20N2O6S2 — CID 11155958

IUPAC(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
SMILESC[C@@H]1S[C@@H](C(=O)Nc2ccc(CC3SC(=O)NC3=O)cc2)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C23H20N2O6S2/c1-11-20(26)15-9-17-16(30-10-31-17)7-13(15)8-19(32-11)21(27)24-14-4-2-12(3-5-14)6-18-22(28)25-23(29)33-18/h2-5,7,9,11,18-19H,6,8,10H2,1H3,(H,24,27)(H,25,28,29)/t11-,18?,19+/m0/s1
InChIKeyVXQUYIJOKZTPIY-XNCBRVNISA-N
MW484.56 g/mol
LogP3.18
Rot. Bonds4

About (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide (PubChem CID 11155958) has the molecular formula C23H20N2O6S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide.

Molecular Properties

Compound Name(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
PubChem CID11155958
Molecular FormulaC23H20N2O6S2
Molecular Weight484.56 g/mol
Exact Mass484.08
IUPAC Name(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
SMILESC[C@@H]1S[C@@H](C(=O)Nc2ccc(CC3SC(=O)NC3=O)cc2)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C23H20N2O6S2/c1-11-20(26)15-9-17-16(30-10-31-17)7-13(15)8-19(32-11)21(27)24-14-4-2-12(3-5-14)6-18-22(28)25-23(29)33-18/h2-5,7,9,11,18-19H,6,8,10H2,1H3,(H,24,27)(H,25,28,29)/t11-,18?,19+/m0/s1
InChIKeyVXQUYIJOKZTPIY-XNCBRVNISA-N
XLogP3.18
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The IUPAC name of (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide (CID 11155958) is (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide.
What is the SMILES notation for (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The canonical SMILES for (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide is C[C@@H]1S[C@@H](C(=O)Nc2ccc(CC3SC(=O)NC3=O)cc2)Cc2cc3c(cc2C1=O)OCO3.
What is the InChIKey of (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The InChIKey is VXQUYIJOKZTPIY-XNCBRVNISA-N. The full InChI is InChI=1S/C23H20N2O6S2/c1-11-20(26)15-9-17-16(30-10-31-17)7-13(15)8-19(32-11)21(27)24-14-4-2-12(3-5-14)6-18-22(28)25-23(29)33-18/h2-5,7,9,11,18-19H,6,8,10H2,1H3,(H,24,27)(H,25,28,29)/t11-,18?,19+/m0/s1.
What are the key properties of (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide is sourced from PubChem (CID 11155958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).