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

C28H29N3O4S — CID 58308306

IUPAC[2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCOc1c(N=S2(=O)CCCCC2)cccc1C(=O)c1cnn(C)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C28H29N3O4S/c1-31-28(35-19-20-13-14-21-9-4-5-10-22(21)17-20)24(18-29-31)26(32)23-11-8-12-25(27(23)34-2)30-36(33)15-6-3-7-16-36/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3
InChIKeyZNDNNTKYDXBNJP-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.68
Rot. Bonds7

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

[2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308306) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is [2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
PubChem CID58308306
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name[2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCOc1c(N=S2(=O)CCCCC2)cccc1C(=O)c1cnn(C)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C28H29N3O4S/c1-31-28(35-19-20-13-14-21-9-4-5-10-22(21)17-20)24(18-29-31)26(32)23-11-8-12-25(27(23)34-2)30-36(33)15-6-3-7-16-36/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3
InChIKeyZNDNNTKYDXBNJP-UHFFFAOYSA-N
XLogP5.68
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308306) is [2-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-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is COc1c(N=S2(=O)CCCCC2)cccc1C(=O)c1cnn(C)c1OCc1ccc2ccccc2c1.
What is the InChIKey of [2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is ZNDNNTKYDXBNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-31-28(35-19-20-13-14-21-9-4-5-10-22(21)17-20)24(18-29-31)26(32)23-11-8-12-25(27(23)34-2)30-36(33)15-6-3-7-16-36/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3.
What are the key properties of [2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 503.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).