6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde

C18H21NO2S2 — CID 139380363

IUPAC6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde
SMILESCCCCCN(CCO)c1ccc2c(c1)sc1cc(C=O)sc12
InChIInChI=1S/C18H21NO2S2/c1-2-3-4-7-19(8-9-20)13-5-6-15-16(10-13)23-17-11-14(12-21)22-18(15)17/h5-6,10-12,20H,2-4,7-9H2,1H3
InChIKeyANFIXRMNDNIJAA-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.92
Rot. Bonds8

About 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde

6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde (PubChem CID 139380363) has the molecular formula C18H21NO2S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde.

Molecular Properties

Compound Name6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde
PubChem CID139380363
Molecular FormulaC18H21NO2S2
Molecular Weight347.51 g/mol
Exact Mass347.10
IUPAC Name6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde
SMILESCCCCCN(CCO)c1ccc2c(c1)sc1cc(C=O)sc12
InChIInChI=1S/C18H21NO2S2/c1-2-3-4-7-19(8-9-20)13-5-6-15-16(10-13)23-17-11-14(12-21)22-18(15)17/h5-6,10-12,20H,2-4,7-9H2,1H3
InChIKeyANFIXRMNDNIJAA-UHFFFAOYSA-N
XLogP4.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde
CID 88856776
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide
CID 159329548
5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde
CID 11362428
15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde
CID 87693403
4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 122234142
4-(dibutylamino)benzaldehyde
CID 605391
2-[(8-aminodibenzothiophen-2-yl)-(2-hydroxyethyl)amino]ethanol
CID 68827014
4-(dioctylamino)phthalic acid
CID 20818058
3,7-dimethyl-2-N,2-N,8-N,8-N-tetrapentyldibenzothiophene-2,8-diamine
CID 58849492
4-[ethyl(4-hydroxybutyl)amino]benzaldehyde
CID 164863201
4-[butyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 61448189

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde?
The IUPAC name of 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde (CID 139380363) is 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde.
What is the SMILES notation for 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde?
The canonical SMILES for 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde is CCCCCN(CCO)c1ccc2c(c1)sc1cc(C=O)sc12.
What is the InChIKey of 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde?
The InChIKey is ANFIXRMNDNIJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S2/c1-2-3-4-7-19(8-9-20)13-5-6-15-16(10-13)23-17-11-14(12-21)22-18(15)17/h5-6,10-12,20H,2-4,7-9H2,1H3.
What are the key properties of 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde?
6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde has a molecular weight of 347.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde is sourced from PubChem (CID 139380363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).