[(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate

C25H23F2N3O6S2 — CID 155470080

IUPAC[(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate
SMILESC=CC1=C(SC)SCc2c(ccc(F)c2F)[C@H]1N1[C@@H]2COCCN2C(=O)c2c(OC(=O)OC)c(=O)ccn21
InChIInChI=1S/C25H23F2N3O6S2/c1-4-13-20(14-5-6-16(26)19(27)15(14)12-38-24(13)37-3)30-18-11-35-10-9-28(18)23(32)21-22(36-25(33)34-2)17(31)7-8-29(21)30/h4-8,18,20H,1,9-12H2,2-3H3/t18-,20+/m1/s1
InChIKeyVKZACYBHCSFLPW-QUCCMNQESA-N
MW563.60 g/mol
LogP3.77
Rot. Bonds4

About [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate

[(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate (PubChem CID 155470080) has the molecular formula C25H23F2N3O6S2 and a molecular weight of 563.60 g/mol. Its IUPAC name is [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate
PubChem CID155470080
Molecular FormulaC25H23F2N3O6S2
Molecular Weight563.60 g/mol
Exact Mass563.10
IUPAC Name[(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate
SMILESC=CC1=C(SC)SCc2c(ccc(F)c2F)[C@H]1N1[C@@H]2COCCN2C(=O)c2c(OC(=O)OC)c(=O)ccn21
InChIInChI=1S/C25H23F2N3O6S2/c1-4-13-20(14-5-6-16(26)19(27)15(14)12-38-24(13)37-3)30-18-11-35-10-9-28(18)23(32)21-22(36-25(33)34-2)17(31)7-8-29(21)30/h4-8,18,20H,1,9-12H2,2-3H3/t18-,20+/m1/s1
InChIKeyVKZACYBHCSFLPW-QUCCMNQESA-N
XLogP3.77
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate?
The IUPAC name of [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate (CID 155470080) is [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate.
What is the SMILES notation for [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate?
The canonical SMILES for [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate is C=CC1=C(SC)SCc2c(ccc(F)c2F)[C@H]1N1[C@@H]2COCCN2C(=O)c2c(OC(=O)OC)c(=O)ccn21.
What is the InChIKey of [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate?
The InChIKey is VKZACYBHCSFLPW-QUCCMNQESA-N. The full InChI is InChI=1S/C25H23F2N3O6S2/c1-4-13-20(14-5-6-16(26)19(27)15(14)12-38-24(13)37-3)30-18-11-35-10-9-28(18)23(32)21-22(36-25(33)34-2)17(31)7-8-29(21)30/h4-8,18,20H,1,9-12H2,2-3H3/t18-,20+/m1/s1.
What are the key properties of [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate?
[(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate has a molecular weight of 563.60 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate is sourced from PubChem (CID 155470080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).