4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde

C15H14N2OS2 — CID 143310737

IUPAC4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde
SMILESCc1cc(NSc2cccs2)c2[nH]c(C=O)cc2c1C
InChIInChI=1S/C15H14N2OS2/c1-9-6-13(17-20-14-4-3-5-19-14)15-12(10(9)2)7-11(8-18)16-15/h3-8,16-17H,1-2H3
InChIKeyPTBBXDPGJRIMCV-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.78
Rot. Bonds4

About 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde

4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde (PubChem CID 143310737) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde
PubChem CID143310737
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde
SMILESCc1cc(NSc2cccs2)c2[nH]c(C=O)cc2c1C
InChIInChI=1S/C15H14N2OS2/c1-9-6-13(17-20-14-4-3-5-19-14)15-12(10(9)2)7-11(8-18)16-15/h3-8,16-17H,1-2H3
InChIKeyPTBBXDPGJRIMCV-UHFFFAOYSA-N
XLogP4.78
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-formyl-4,5-dimethyl-1H-indol-7-yl)thiophene-2-sulfonamide
CID 89145708
7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carboxylic acid
CID 126635122
4-methyl-N-thiophen-2-ylsulfanylaniline
CID 142220690
5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde
CID 115007433
2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635023
5-hydroxy-7-methyl-1H-indole-2-carbaldehyde
CID 105435999
5-methyl-1H-[1]benzofuro[3,2-b]pyrrole-2-carbaldehyde
CID 115007429
5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde
CID 15694079
5-oxo-1,4-dihydropyrrolo[3,2-c]isoquinoline-2-carbaldehyde
CID 176560287
4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-1H-indole-2-carbaldehyde
CID 139231177
2-methyl-N-(2-thiophen-2-ylsulfanylethyl)aniline
CID 62577112
2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline
CID 143310606

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde?
The IUPAC name of 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde (CID 143310737) is 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde.
What is the SMILES notation for 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde?
The canonical SMILES for 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde is Cc1cc(NSc2cccs2)c2[nH]c(C=O)cc2c1C.
What is the InChIKey of 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde?
The InChIKey is PTBBXDPGJRIMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-9-6-13(17-20-14-4-3-5-19-14)15-12(10(9)2)7-11(8-18)16-15/h3-8,16-17H,1-2H3.
What are the key properties of 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde?
4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde has a molecular weight of 302.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carbaldehyde is sourced from PubChem (CID 143310737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).