2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine

C17H17N3S3 — CID 126634922

IUPAC2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine
SMILESCc1cc(SNc2cccc3cc(C4=NCCS4)[nH]c23)c(C)s1
InChIInChI=1S/C17H17N3S3/c1-10-8-15(11(2)22-10)23-20-13-5-3-4-12-9-14(19-16(12)13)17-18-6-7-21-17/h3-5,8-9,19-20H,6-7H2,1-2H3
InChIKeyXVNMMSHSHVEGAE-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.46
Rot. Bonds4

About 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine

2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine (PubChem CID 126634922) has the molecular formula C17H17N3S3 and a molecular weight of 359.55 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine
PubChem CID126634922
Molecular FormulaC17H17N3S3
Molecular Weight359.55 g/mol
Exact Mass359.06
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine
SMILESCc1cc(SNc2cccc3cc(C4=NCCS4)[nH]c23)c(C)s1
InChIInChI=1S/C17H17N3S3/c1-10-8-15(11(2)22-10)23-20-13-5-3-4-12-9-14(19-16(12)13)17-18-6-7-21-17/h3-5,8-9,19-20H,6-7H2,1-2H3
InChIKeyXVNMMSHSHVEGAE-UHFFFAOYSA-N
XLogP5.46
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.46
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-(4,5-dihydro-1,3-thiazol-2-yl)-N-methyl-N-propan-2-ylsulfanyl-1H-indol-7-amine
CID 143310722
N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-yl]thiophene-2-sulfonamide
CID 11978594
N-cyclopentyl-2-(4,5-dihydro-1,3-thiazol-2-yl)-5-methyl-1H-indol-7-amine
CID 91480846
2-(3-methylphenyl)-4,5-dihydro-1,3-thiazole
CID 3024542
2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine
CID 143310673
2-[7-(cyclopentylamino)-1H-indol-2-yl]-N,N,4-trimethyl-5H-1,3-thiazol-4-amine
CID 174605899
2-(3,6-dihydro-2H-1,4-thiazin-5-yl)-N-(2,3-dihydrothiophen-5-ylsulfanyl)-3-methyl-1H-indol-7-amine;ethane
CID 143310691
N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
CID 67766172
2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 67486980
3-[(4R)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
CID 25195935
2-(4-fluoro-5-methylthiophen-2-yl)-7-methoxy-1H-indole
CID 70855502

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine (CID 126634922) is 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine is Cc1cc(SNc2cccc3cc(C4=NCCS4)[nH]c23)c(C)s1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine?
The InChIKey is XVNMMSHSHVEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S3/c1-10-8-15(11(2)22-10)23-20-13-5-3-4-12-9-14(19-16(12)13)17-18-6-7-21-17/h3-5,8-9,19-20H,6-7H2,1-2H3.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine?
2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine has a molecular weight of 359.55 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,5-dimethylthiophen-3-yl)sulfanyl-1H-indol-7-amine is sourced from PubChem (CID 126634922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).