[2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

C28H28FN3O4S — CID 58308429

IUPAC[2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCOc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(F)c1N=S1(=O)CCCCC1
InChIInChI=1S/C28H28FN3O4S/c1-32-28(36-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-30-32)27(33)22-12-13-24(35-2)26(25(22)29)31-37(34)14-6-3-7-15-37/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3
InChIKeyUYXVVHCHCXPANJ-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.81
Rot. Bonds7

About [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone

[2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308429) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
PubChem CID58308429
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC Name[2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCOc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(F)c1N=S1(=O)CCCCC1
InChIInChI=1S/C28H28FN3O4S/c1-32-28(36-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-30-32)27(33)22-12-13-24(35-2)26(25(22)29)31-37(34)14-6-3-7-15-37/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3
InChIKeyUYXVVHCHCXPANJ-UHFFFAOYSA-N
XLogP5.81
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-Methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone
CID 58308437
[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-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
N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-fluoro-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13lambda6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 157962086
N-[(3'R,4S,6'R,7'S,8'E,11'S)-25'-fluoro-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13lambda6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 159442155
[2,4-Dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308222
[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
[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-3-[[diethyl(oxo)-lambda6-sulfanylidene]amino]-4-methoxyphenyl]-[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308260

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308429) is [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(F)c1N=S1(=O)CCCCC1.
What is the InChIKey of [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is UYXVVHCHCXPANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-32-28(36-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-30-32)27(33)22-12-13-24(35-2)26(25(22)29)31-37(34)14-6-3-7-15-37/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3.
What are the key properties of [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 521.61 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).