benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate

C24H16O2S — CID 155239693

IUPACbenzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)sc1cc3ccccc3cc12
InChIInChI=1S/C24H16O2S/c25-24(26-15-16-6-2-1-3-7-16)19-10-11-20-21-12-17-8-4-5-9-18(17)13-23(21)27-22(20)14-19/h1-14H,15H2
InChIKeyOMTCWNVOSZOECL-UHFFFAOYSA-N
MW368.46 g/mol
LogP6.56
Rot. Bonds3

About benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate

benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate (PubChem CID 155239693) has the molecular formula C24H16O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Namebenzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
PubChem CID155239693
Molecular FormulaC24H16O2S
Molecular Weight368.46 g/mol
Exact Mass368.09
IUPAC Namebenzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)sc1cc3ccccc3cc12
InChIInChI=1S/C24H16O2S/c25-24(26-15-16-6-2-1-3-7-16)19-10-11-20-21-12-17-8-4-5-9-18(17)13-23(21)27-22(20)14-19/h1-14H,15H2
InChIKeyOMTCWNVOSZOECL-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-hydroxybenzoate
CID 11736317
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
CID 129035660
benzyl benzoate
CID 2345
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101

Frequently Asked Questions

What is the IUPAC name of benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate?
The IUPAC name of benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate (CID 155239693) is benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate.
What is the SMILES notation for benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate?
The canonical SMILES for benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)sc1cc3ccccc3cc12.
What is the InChIKey of benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate?
The InChIKey is OMTCWNVOSZOECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2S/c25-24(26-15-16-6-2-1-3-7-16)19-10-11-20-21-12-17-8-4-5-9-18(17)13-23(21)27-22(20)14-19/h1-14H,15H2.
What are the key properties of benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate?
benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate is sourced from PubChem (CID 155239693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).