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

C23H18ClF2NO4S2 — CID 58950019

IUPAC[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C23H18ClF2NO4S2/c24-14-4-6-15(7-5-14)33(29,30)23-10-2-11-27(22(28)18-3-1-12-32-18)19(23)13-31-21-17(26)9-8-16(25)20(21)23/h1,3-9,12,19H,2,10-11,13H2/t19-,23+/m0/s1
InChIKeyVIOYIOYWODDPBH-WMZHIEFXSA-N
MW509.98 g/mol
LogP5.05
Rot. Bonds3

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

[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone (PubChem CID 58950019) has the molecular formula C23H18ClF2NO4S2 and a molecular weight of 509.98 g/mol. Its IUPAC name is [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone
PubChem CID58950019
Molecular FormulaC23H18ClF2NO4S2
Molecular Weight509.98 g/mol
Exact Mass509.03
IUPAC Name[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C23H18ClF2NO4S2/c24-14-4-6-15(7-5-14)33(29,30)23-10-2-11-27(22(28)18-3-1-12-32-18)19(23)13-31-21-17(26)9-8-16(25)20(21)23/h1,3-9,12,19H,2,10-11,13H2/t19-,23+/m0/s1
InChIKeyVIOYIOYWODDPBH-WMZHIEFXSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.98
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone (CID 58950019) is [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12.
What is the InChIKey of [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is VIOYIOYWODDPBH-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H18ClF2NO4S2/c24-14-4-6-15(7-5-14)33(29,30)23-10-2-11-27(22(28)18-3-1-12-32-18)19(23)13-31-21-17(26)9-8-16(25)20(21)23/h1,3-9,12,19H,2,10-11,13H2/t19-,23+/m0/s1.
What are the key properties of [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone?
[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 509.98 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 58950019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).