2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide

C19H18N4OS4 — CID 126635053

IUPAC2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
SMILESCN(Sc1cccs1)c1cccc2cc(-c3ncc(CSCC(N)=O)s3)[nH]c12
InChIInChI=1S/C19H18N4OS4/c1-23(28-17-6-3-7-26-17)15-5-2-4-12-8-14(22-18(12)15)19-21-9-13(27-19)10-25-11-16(20)24/h2-9,22H,10-11H2,1H3,(H2,20,24)
InChIKeyUFCMDBHJUWJWCR-UHFFFAOYSA-N
MW446.65 g/mol
LogP5.21
Rot. Bonds8

About 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide

2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide (PubChem CID 126635053) has the molecular formula C19H18N4OS4 and a molecular weight of 446.65 g/mol. Its IUPAC name is 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound Name2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
PubChem CID126635053
Molecular FormulaC19H18N4OS4
Molecular Weight446.65 g/mol
Exact Mass446.04
IUPAC Name2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
SMILESCN(Sc1cccs1)c1cccc2cc(-c3ncc(CSCC(N)=O)s3)[nH]c12
InChIInChI=1S/C19H18N4OS4/c1-23(28-17-6-3-7-26-17)15-5-2-4-12-8-14(22-18(12)15)19-21-9-13(27-19)10-25-11-16(20)24/h2-9,22H,10-11H2,1H3,(H2,20,24)
InChIKeyUFCMDBHJUWJWCR-UHFFFAOYSA-N
XLogP5.21
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
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-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126634824
N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635143
N-hydroxysulfanyl-2-(5-propyl-1,3-thiazol-2-yl)-N-thiophen-2-yl-1H-indol-7-amine
CID 143310720
ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate
CID 59135889
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59136124
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxamide
CID 57476070
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
CID 57476121
3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid
CID 126635145
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-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
N-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59136075

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide?
The IUPAC name of 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide (CID 126635053) is 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide.
What is the SMILES notation for 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide?
The canonical SMILES for 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide is CN(Sc1cccs1)c1cccc2cc(-c3ncc(CSCC(N)=O)s3)[nH]c12.
What is the InChIKey of 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide?
The InChIKey is UFCMDBHJUWJWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS4/c1-23(28-17-6-3-7-26-17)15-5-2-4-12-8-14(22-18(12)15)19-21-9-13(27-19)10-25-11-16(20)24/h2-9,22H,10-11H2,1H3,(H2,20,24).
What are the key properties of 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide?
2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide has a molecular weight of 446.65 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 126635053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).