[2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

C28H29N3O6S — CID 58308236

IUPAC[2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCOc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(OC)c1N=S1(=O)CCOCC1
InChIInChI=1S/C28H29N3O6S/c1-31-28(37-18-19-8-9-20-6-4-5-7-21(20)16-19)23(17-29-31)26(32)22-10-11-24(34-2)25(27(22)35-3)30-38(33)14-12-36-13-15-38/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyOIIJFBZVASENOB-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.53
Rot. Bonds8

About [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

[2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308236) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
PubChem CID58308236
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC Name[2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCOc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(OC)c1N=S1(=O)CCOCC1
InChIInChI=1S/C28H29N3O6S/c1-31-28(37-18-19-8-9-20-6-4-5-7-21(20)16-19)23(17-29-31)26(32)22-10-11-24(34-2)25(27(22)35-3)30-38(33)14-12-36-13-15-38/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyOIIJFBZVASENOB-UHFFFAOYSA-N
XLogP4.53
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-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-Fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308457
[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308477
[2,4-Dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308222
[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
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308264
[2-Bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308274
[3-[[Diethyl(oxo)-lambda6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308280
[2-Chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308292
[2-Chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308295

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308236) is [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(OC)c1N=S1(=O)CCOCC1.
What is the InChIKey of [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is OIIJFBZVASENOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-31-28(37-18-19-8-9-20-6-4-5-7-21(20)16-19)23(17-29-31)26(32)22-10-11-24(34-2)25(27(22)35-3)30-38(33)14-12-36-13-15-38/h4-11,16-17H,12-15,18H2,1-3H3.
What are the key properties of [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 535.62 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).