ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate

C31H32ClN3O5S — CID 58308228

IUPACethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2cnn(CC)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C31H32ClN3O5S/c1-3-35-30(40-20-21-12-13-22-10-6-7-11-23(22)18-21)26(19-33-35)29(36)24-14-15-25(31(37)39-4-2)28(27(24)32)34-41(38)16-8-5-9-17-41/h6-7,10-15,18-19H,3-5,8-9,16-17,20H2,1-2H3
InChIKeyUJXOJKLSTMCFCI-UHFFFAOYSA-N
MW594.13 g/mol
LogP6.98
Rot. Bonds9

About ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate

ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308228) has the molecular formula C31H32ClN3O5S and a molecular weight of 594.13 g/mol. Its IUPAC name is ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308228
Molecular FormulaC31H32ClN3O5S
Molecular Weight594.13 g/mol
Exact Mass593.18
IUPAC Nameethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2cnn(CC)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C31H32ClN3O5S/c1-3-35-30(40-20-21-12-13-22-10-6-7-11-23(22)18-21)26(19-33-35)29(36)24-14-15-25(31(37)39-4-2)28(27(24)32)34-41(38)16-8-5-9-17-41/h6-7,10-15,18-19H,3-5,8-9,16-17,20H2,1-2H3
InChIKeyUJXOJKLSTMCFCI-UHFFFAOYSA-N
XLogP6.98
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.13
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308399
[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-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
Methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308220
Methyl 3-methyl-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308243
[2-Chloro-4-methoxy-3-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308249
Methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308250
[3-[(Benzyl-methyl-oxo-lambda6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308255
[4-[2-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
CID 58308256
[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 ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308228) is ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is CCOC(=O)c1ccc(C(=O)c2cnn(CC)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is UJXOJKLSTMCFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O5S/c1-3-35-30(40-20-21-12-13-22-10-6-7-11-23(22)18-21)26(19-33-35)29(36)24-14-15-25(31(37)39-4-2)28(27(24)32)34-41(38)16-8-5-9-17-41/h6-7,10-15,18-19H,3-5,8-9,16-17,20H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 594.13 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).