N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine

C18H17N3O2S4 — CID 126635143

IUPACN-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
SMILESCN(Sc1cccs1)c1cccc2cc(-c3ncc(CS(C)(=O)=O)s3)[nH]c12
InChIInChI=1S/C18H17N3O2S4/c1-21(26-16-7-4-8-24-16)15-6-3-5-12-9-14(20-17(12)15)18-19-10-13(25-18)11-27(2,22)23/h3-10,20H,11H2,1-2H3
InChIKeyGOGWFXQOBFCVMT-UHFFFAOYSA-N
MW435.62 g/mol
LogP5.04
Rot. Bonds6

About N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine

N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine (PubChem CID 126635143) has the molecular formula C18H17N3O2S4 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine.

Molecular Properties

Compound NameN-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
PubChem CID126635143
Molecular FormulaC18H17N3O2S4
Molecular Weight435.62 g/mol
Exact Mass435.02
IUPAC NameN-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
SMILESCN(Sc1cccs1)c1cccc2cc(-c3ncc(CS(C)(=O)=O)s3)[nH]c12
InChIInChI=1S/C18H17N3O2S4/c1-21(26-16-7-4-8-24-16)15-6-3-5-12-9-14(20-17(12)15)18-19-10-13(25-18)11-27(2,22)23/h3-10,20H,11H2,1-2H3
InChIKeyGOGWFXQOBFCVMT-UHFFFAOYSA-N
XLogP5.04
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methanol
CID 126635131
2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126635053
2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126634824
N-(2-ethoxyethyl)-N-[2-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135880
N-hydroxysulfanyl-2-(5-propyl-1,3-thiazol-2-yl)-N-thiophen-2-yl-1H-indol-7-amine
CID 143310720
methane;N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 162024047
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59136124
N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 59136133
ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate
CID 59135889
N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 87461079
N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 143660888
N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide
CID 68667159

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The IUPAC name of N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine (CID 126635143) is N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine.
What is the SMILES notation for N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The canonical SMILES for N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine is CN(Sc1cccs1)c1cccc2cc(-c3ncc(CS(C)(=O)=O)s3)[nH]c12.
What is the InChIKey of N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The InChIKey is GOGWFXQOBFCVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S4/c1-21(26-16-7-4-8-24-16)15-6-3-5-12-9-14(20-17(12)15)18-19-10-13(25-18)11-27(2,22)23/h3-10,20H,11H2,1-2H3.
What are the key properties of N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine has a molecular weight of 435.62 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine is sourced from PubChem (CID 126635143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).