2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine

C16H13N3S3 — CID 143310673

IUPAC2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine
SMILESC1=CCSC(SNc2cccc3cc(-c4nccs4)[nH]c23)=C1
InChIInChI=1S/C16H13N3S3/c1-2-8-20-14(6-1)22-19-12-5-3-4-11-10-13(18-15(11)12)16-17-7-9-21-16/h1-7,9-10,18-19H,8H2
InChIKeyWEEHBJYNKWINHP-UHFFFAOYSA-N
MW343.50 g/mol
LogP5.50
Rot. Bonds4

About 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine

2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine (PubChem CID 143310673) has the molecular formula C16H13N3S3 and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine
PubChem CID143310673
Molecular FormulaC16H13N3S3
Molecular Weight343.50 g/mol
Exact Mass343.03
IUPAC Name2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine
SMILESC1=CCSC(SNc2cccc3cc(-c4nccs4)[nH]c23)=C1
InChIInChI=1S/C16H13N3S3/c1-2-8-20-14(6-1)22-19-12-5-3-4-11-10-13(18-15(11)12)16-17-7-9-21-16/h1-7,9-10,18-19H,8H2
InChIKeyWEEHBJYNKWINHP-UHFFFAOYSA-N
XLogP5.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635023
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
2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine
CID 126634922
3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid
CID 126635145
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
6-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde
CID 142493126
7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carboxylic acid
CID 126635122
2-(1H-pyrrol-2-yl)-1,3-thiazole
CID 10582938
2-[3-(1,3-thiazol-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
CID 177255972
N,N-dimethyl-2-[4-[[2-[7-(propan-2-ylamino)-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 67766163
N-(1,3-thiazol-2-ylmethyl)-1H-indazol-7-amine
CID 63657431
[7-(thiophen-2-yloxysulfanylamino)-1H-indol-2-yl]methanol
CID 143310594

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine?
The IUPAC name of 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine (CID 143310673) is 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine?
The canonical SMILES for 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine is C1=CCSC(SNc2cccc3cc(-c4nccs4)[nH]c23)=C1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine?
The InChIKey is WEEHBJYNKWINHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S3/c1-2-8-20-14(6-1)22-19-12-5-3-4-11-10-13(18-15(11)12)16-17-7-9-21-16/h1-7,9-10,18-19H,8H2.
What are the key properties of 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine?
2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine has a molecular weight of 343.50 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine is sourced from PubChem (CID 143310673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).