2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol

C16H15N3OS — CID 143517948

IUPAC2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol
SMILES[H]/N=C1\C=CC=C(/N=C/c2sc3c(c2O)CC=CC=C3)C1N
InChIInChI=1S/C16H15N3OS/c17-11-6-4-7-12(15(11)18)19-9-14-16(20)10-5-2-1-3-8-13(10)21-14/h1-4,6-9,15,17,20H,5,18H2/b17-11+,19-9+
InChIKeyZSXXLJYTSYKUAK-LAQUFMTMSA-N
MW297.38 g/mol
LogP2.80
Rot. Bonds2

About 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol

2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol (PubChem CID 143517948) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol.

Molecular Properties

Compound Name2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol
PubChem CID143517948
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol
SMILES[H]/N=C1\C=CC=C(/N=C/c2sc3c(c2O)CC=CC=C3)C1N
InChIInChI=1S/C16H15N3OS/c17-11-6-4-7-12(15(11)18)19-9-14-16(20)10-5-2-1-3-8-13(10)21-14/h1-4,6-9,15,17,20H,5,18H2/b17-11+,19-9+
InChIKeyZSXXLJYTSYKUAK-LAQUFMTMSA-N
XLogP2.80
TPSA82.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-ethenyl-3-methyl-4H-cyclohepta[b]thiophene
CID 142399260
2-(hydroxyiminomethyl)cyclohexa-2,4-diene-1-thione
CID 173402173
6-(6-iminocyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-imine
CID 141112183
4H-cyclohepta[b]thiophene-3-carbonitrile
CID 174626676
4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline
CID 139498191
14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene
CID 144907299
(Z,4E)-4-cyclohexa-2,4-dien-1-ylidene-N-methylbut-2-en-2-amine
CID 143168255
cyclohepta-1,3,5-triene-1,2-diamine
CID 163640522
2-(5-amino-2-ethyl-4,6,7,8-tetrahydroquinazolin-4-yl)-9H-benzo[7]annulen-1-ol
CID 123671312
2-(2-hydroxyphenyl)-4-imino-3aH-indene-1,3-dione
CID 154194633
(1Z)-1-cyclohepta-1,3,5-trien-1-yl-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-N,N-dimethylmethanamine
CID 145302815
2,3-ditert-butyl-4H-cyclopenta[b]thiophene
CID 159148646

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol?
The IUPAC name of 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol (CID 143517948) is 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol.
What is the SMILES notation for 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol?
The canonical SMILES for 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol is [H]/N=C1\C=CC=C(/N=C/c2sc3c(c2O)CC=CC=C3)C1N.
What is the InChIKey of 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol?
The InChIKey is ZSXXLJYTSYKUAK-LAQUFMTMSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-11-6-4-7-12(15(11)18)19-9-14-16(20)10-5-2-1-3-8-13(10)21-14/h1-4,6-9,15,17,20H,5,18H2/b17-11+,19-9+.
What are the key properties of 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol?
2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol has a molecular weight of 297.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-iminocyclohexa-1,3-dien-1-yl)iminomethyl]-4H-cyclohepta[b]thiophen-3-ol is sourced from PubChem (CID 143517948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).