4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C23H20ClF2N3O3S2 — CID 164956940

IUPAC4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1nc(N2CCC[C@H]3CS(=O)(=O)C[C@H]32)c2cc(Cl)c(-c3ccc(F)cc3F)c3c2n1CCS3
InChIInChI=1S/C23H20ClF2N3O3S2/c24-16-9-15-20-21(19(16)14-4-3-13(25)8-17(14)26)33-7-6-29(20)23(30)27-22(15)28-5-1-2-12-10-34(31,32)11-18(12)28/h3-4,8-9,12,18H,1-2,5-7,10-11H2/t12-,18+/m0/s1
InChIKeyBNIXCIDJFCIXPA-KPZWWZAWSA-N
MW524.01 g/mol
LogP4.11
Rot. Bonds2

About 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164956940) has the molecular formula C23H20ClF2N3O3S2 and a molecular weight of 524.01 g/mol. Its IUPAC name is 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID164956940
Molecular FormulaC23H20ClF2N3O3S2
Molecular Weight524.01 g/mol
Exact Mass523.06
IUPAC Name4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1nc(N2CCC[C@H]3CS(=O)(=O)C[C@H]32)c2cc(Cl)c(-c3ccc(F)cc3F)c3c2n1CCS3
InChIInChI=1S/C23H20ClF2N3O3S2/c24-16-9-15-20-21(19(16)14-4-3-13(25)8-17(14)26)33-7-6-29(20)23(30)27-22(15)28-5-1-2-12-10-34(31,32)11-18(12)28/h3-4,8-9,12,18H,1-2,5-7,10-11H2/t12-,18+/m0/s1
InChIKeyBNIXCIDJFCIXPA-KPZWWZAWSA-N
XLogP4.11
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.01
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164956940) is 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is O=c1nc(N2CCC[C@H]3CS(=O)(=O)C[C@H]32)c2cc(Cl)c(-c3ccc(F)cc3F)c3c2n1CCS3.
What is the InChIKey of 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is BNIXCIDJFCIXPA-KPZWWZAWSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3S2/c24-16-9-15-20-21(19(16)14-4-3-13(25)8-17(14)26)33-7-6-29(20)23(30)27-22(15)28-5-1-2-12-10-34(31,32)11-18(12)28/h3-4,8-9,12,18H,1-2,5-7,10-11H2/t12-,18+/m0/s1.
What are the key properties of 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 524.01 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 164956940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).