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

C24H20ClF2NO4S2 — CID 58950171

IUPAC[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C24H20ClF2NO4S2/c1-14-9-12-33-22(14)23(29)28-11-2-10-24(34(30,31)16-5-3-15(25)4-6-16)19(28)13-32-21-18(27)8-7-17(26)20(21)24/h3-9,12,19H,2,10-11,13H2,1H3/t19-,24+/m0/s1
InChIKeySDIITZHNLSJICY-YADARESESA-N
MW524.01 g/mol
LogP5.35
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]-(3-methylthiophen-2-yl)methanone

[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 58950171) has the molecular formula C24H20ClF2NO4S2 and a molecular weight of 524.01 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]-(3-methylthiophen-2-yl)methanone.

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]-(3-methylthiophen-2-yl)methanone
PubChem CID58950171
Molecular FormulaC24H20ClF2NO4S2
Molecular Weight524.01 g/mol
Exact Mass523.05
IUPAC Name[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C24H20ClF2NO4S2/c1-14-9-12-33-22(14)23(29)28-11-2-10-24(34(30,31)16-5-3-15(25)4-6-16)19(28)13-32-21-18(27)8-7-17(26)20(21)24/h3-9,12,19H,2,10-11,13H2,1H3/t19-,24+/m0/s1
InChIKeySDIITZHNLSJICY-YADARESESA-N
XLogP5.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 55.35
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]-(3-methylthiophen-2-yl)methanone 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]-(3-methylthiophen-2-yl)methanone?
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]-(3-methylthiophen-2-yl)methanone (CID 58950171) is [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-methylthiophen-2-yl)methanone.
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]-(3-methylthiophen-2-yl)methanone?
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]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)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]-(3-methylthiophen-2-yl)methanone?
The InChIKey is SDIITZHNLSJICY-YADARESESA-N. The full InChI is InChI=1S/C24H20ClF2NO4S2/c1-14-9-12-33-22(14)23(29)28-11-2-10-24(34(30,31)16-5-3-15(25)4-6-16)19(28)13-32-21-18(27)8-7-17(26)20(21)24/h3-9,12,19H,2,10-11,13H2,1H3/t19-,24+/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]-(3-methylthiophen-2-yl)methanone?
[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 524.01 g/mol, XLogP of 5.35, 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]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 58950171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).