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

C30H33N3O5S — CID 58308319

IUPAC[2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCCOc1c(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)ccc(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C30H33N3O5S/c1-4-37-29-24(14-15-26(36-3)27(29)32-39(35)16-8-5-9-17-39)28(34)25-19-31-33(2)30(25)38-20-21-12-13-22-10-6-7-11-23(22)18-21/h6-7,10-15,18-19H,4-5,8-9,16-17,20H2,1-3H3
InChIKeyJMSPRZRKJGJDQE-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.07
Rot. Bonds9

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

[2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308319) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
PubChem CID58308319
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Name[2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCCOc1c(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)ccc(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C30H33N3O5S/c1-4-37-29-24(14-15-26(36-3)27(29)32-39(35)16-8-5-9-17-39)28(34)25-19-31-33(2)30(25)38-20-21-12-13-22-10-6-7-11-23(22)18-21/h6-7,10-15,18-19H,4-5,8-9,16-17,20H2,1-3H3
InChIKeyJMSPRZRKJGJDQE-UHFFFAOYSA-N
XLogP6.07
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308319) is [2-ethoxy-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-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is CCOc1c(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)ccc(OC)c1N=S1(=O)CCCCC1.
What is the InChIKey of [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is JMSPRZRKJGJDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-4-37-29-24(14-15-26(36-3)27(29)32-39(35)16-8-5-9-17-39)28(34)25-19-31-33(2)30(25)38-20-21-12-13-22-10-6-7-11-23(22)18-21/h6-7,10-15,18-19H,4-5,8-9,16-17,20H2,1-3H3.
What are the key properties of [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 547.68 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).