3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid

C17H13N3O2S3 — CID 126635145

IUPAC3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid
SMILESCN(Sc1ccsc1C(=O)O)c1cccc2cc(-c3nccs3)[nH]c12
InChIInChI=1S/C17H13N3O2S3/c1-20(25-13-5-7-23-15(13)17(21)22)12-4-2-3-10-9-11(19-14(10)12)16-18-6-8-24-16/h2-9,19H,1H3,(H,21,22)
InChIKeyWWMUQRZHNTYXEI-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.19
Rot. Bonds5

About 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid

3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid (PubChem CID 126635145) has the molecular formula C17H13N3O2S3 and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid
PubChem CID126635145
Molecular FormulaC17H13N3O2S3
Molecular Weight387.51 g/mol
Exact Mass387.02
IUPAC Name3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid
SMILESCN(Sc1ccsc1C(=O)O)c1cccc2cc(-c3nccs3)[nH]c12
InChIInChI=1S/C17H13N3O2S3/c1-20(25-13-5-7-23-15(13)17(21)22)12-4-2-3-10-9-11(19-14(10)12)16-18-6-8-24-16/h2-9,19H,1H3,(H,21,22)
InChIKeyWWMUQRZHNTYXEI-UHFFFAOYSA-N
XLogP5.19
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid with MolForge

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Related Compounds

N-methyl-N-[2-[(2-morpholin-4-ylethylamino)methyl]thiophen-3-yl]sulfanyl-2-(1,3-thiazol-2-yl)-1H-indol-7-amine
CID 126635156
2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126635053
2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide
CID 143661018
N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635143
2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
CID 143660915
7-[methyl-(5-methylthiophen-2-yl)sulfanylamino]-1H-indole-2-carboxylic acid
CID 143310711
2-(4,5-dihydro-1,3-thiazol-2-yl)-N-methyl-N-propan-2-ylsulfanyl-1H-indol-7-amine
CID 143310722
2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine
CID 143310673
N-hydroxysulfanyl-2-(5-propyl-1,3-thiazol-2-yl)-N-thiophen-2-yl-1H-indol-7-amine
CID 143310720
N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 67487516
ethane;N'-[[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl]-N-propylmethanimidamide
CID 143660797
6-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde
CID 142493126

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid (CID 126635145) is 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid is CN(Sc1ccsc1C(=O)O)c1cccc2cc(-c3nccs3)[nH]c12.
What is the InChIKey of 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid?
The InChIKey is WWMUQRZHNTYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S3/c1-20(25-13-5-7-23-15(13)17(21)22)12-4-2-3-10-9-11(19-14(10)12)16-18-6-8-24-16/h2-9,19H,1H3,(H,21,22).
What are the key properties of 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid?
3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid has a molecular weight of 387.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 126635145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).