4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one

C28H30ClN3O4S — CID 90023174

IUPAC4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Cl)cn2)ccn1C1=Cc2ccc(CNCC3CCS(=O)(=O)CC3)cc2CC1
InChIInChI=1S/C28H30ClN3O4S/c29-24-4-5-25(31-18-24)19-36-27-7-10-32(28(33)15-27)26-6-3-22-13-21(1-2-23(22)14-26)17-30-16-20-8-11-37(34,35)12-9-20/h1-2,4-5,7,10,13-15,18,20,30H,3,6,8-9,11-12,16-17,19H2
InChIKeyBREAZMPBODMRKJ-UHFFFAOYSA-N
MW540.09 g/mol
LogP4.33
Rot. Bonds8

About 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one

4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one (PubChem CID 90023174) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
PubChem CID90023174
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Cl)cn2)ccn1C1=Cc2ccc(CNCC3CCS(=O)(=O)CC3)cc2CC1
InChIInChI=1S/C28H30ClN3O4S/c29-24-4-5-25(31-18-24)19-36-27-7-10-32(28(33)15-27)26-6-3-22-13-21(1-2-23(22)14-26)17-30-16-20-8-11-37(34,35)12-9-20/h1-2,4-5,7,10,13-15,18,20,30H,3,6,8-9,11-12,16-17,19H2
InChIKeyBREAZMPBODMRKJ-UHFFFAOYSA-N
XLogP4.33
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one (CID 90023174) is 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one is O=c1cc(OCc2ccc(Cl)cn2)ccn1C1=Cc2ccc(CNCC3CCS(=O)(=O)CC3)cc2CC1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The InChIKey is BREAZMPBODMRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c29-24-4-5-25(31-18-24)19-36-27-7-10-32(28(33)15-27)26-6-3-22-13-21(1-2-23(22)14-26)17-30-16-20-8-11-37(34,35)12-9-20/h1-2,4-5,7,10,13-15,18,20,30H,3,6,8-9,11-12,16-17,19H2.
What are the key properties of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one has a molecular weight of 540.09 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[(1,1-dioxothian-4-yl)methylamino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one is sourced from PubChem (CID 90023174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).