1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone

C24H20ClF2NO4S2 — CID 58950103

IUPAC1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C24H20ClF2NO4S2/c25-15-4-6-17(7-5-15)34(30,31)24-10-2-11-28(21(29)13-16-3-1-12-33-16)20(24)14-32-23-19(27)9-8-18(26)22(23)24/h1,3-9,12,20H,2,10-11,13-14H2/t20-,24+/m0/s1
InChIKeyUADQSJPPLNHMNV-GBXCKJPGSA-N
MW524.01 g/mol
LogP4.97
Rot. Bonds4

About 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone

1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone (PubChem CID 58950103) has the molecular formula C24H20ClF2NO4S2 and a molecular weight of 524.01 g/mol. Its IUPAC name is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone
PubChem CID58950103
Molecular FormulaC24H20ClF2NO4S2
Molecular Weight524.01 g/mol
Exact Mass523.05
IUPAC Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C24H20ClF2NO4S2/c25-15-4-6-17(7-5-15)34(30,31)24-10-2-11-28(21(29)13-16-3-1-12-33-16)20(24)14-32-23-19(27)9-8-18(26)22(23)24/h1,3-9,12,20H,2,10-11,13-14H2/t20-,24+/m0/s1
InChIKeyUADQSJPPLNHMNV-GBXCKJPGSA-N
XLogP4.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.01
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone (CID 58950103) is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12.
What is the InChIKey of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone?
The InChIKey is UADQSJPPLNHMNV-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H20ClF2NO4S2/c25-15-4-6-17(7-5-15)34(30,31)24-10-2-11-28(21(29)13-16-3-1-12-33-16)20(24)14-32-23-19(27)9-8-18(26)22(23)24/h1,3-9,12,20H,2,10-11,13-14H2/t20-,24+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone?
1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone has a molecular weight of 524.01 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 58950103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).