[2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

C28H30ClN3O4S — CID 58308260

IUPAC[2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c(C)nn(C)c2OCc2ccc3ccccc3c2)c1Cl
InChIInChI=1S/C28H30ClN3O4S/c1-6-37(34,7-2)31-26-23(35-5)15-14-22(25(26)29)27(33)24-18(3)30-32(4)28(24)36-17-19-12-13-20-10-8-9-11-21(20)16-19/h8-16H,6-7,17H2,1-5H3
InChIKeyNNYKPAFAQZIJOI-UHFFFAOYSA-N
MW540.09 g/mol
LogP6.49
Rot. Bonds9

About [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

[2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308260) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
PubChem CID58308260
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name[2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c(C)nn(C)c2OCc2ccc3ccccc3c2)c1Cl
InChIInChI=1S/C28H30ClN3O4S/c1-6-37(34,7-2)31-26-23(35-5)15-14-22(25(26)29)27(33)24-18(3)30-32(4)28(24)36-17-19-12-13-20-10-8-9-11-21(20)16-19/h8-16H,6-7,17H2,1-5H3
InChIKeyNNYKPAFAQZIJOI-UHFFFAOYSA-N
XLogP6.49
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308429
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone
CID 58308434
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone
CID 58308454
[2-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308456
[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308477
Ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308228
[4-[2-Chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308232
1-[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
CID 58308244
[2-Chloro-4-methoxy-3-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308249
[3-[(Benzyl-methyl-oxo-lambda6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308255
[1,3-Dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone
CID 58308261
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308264

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308260) is [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is CCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c(C)nn(C)c2OCc2ccc3ccccc3c2)c1Cl.
What is the InChIKey of [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is NNYKPAFAQZIJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-6-37(34,7-2)31-26-23(35-5)15-14-22(25(26)29)27(33)24-18(3)30-32(4)28(24)36-17-19-12-13-20-10-8-9-11-21(20)16-19/h8-16H,6-7,17H2,1-5H3.
What are the key properties of [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 540.09 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).