N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate

C39H40N8O6S6 — CID 159816894

IUPACN-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(-c3nc(N)cs3)cc12.Cc1ccc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(-c3nc(NC(=O)OC(C)(C)C)cs3)cc12
InChIInChI=1S/C22H24N4O4S3.C17H16N4O2S3/c1-13-8-9-16(26(5)33(28,29)18-7-6-10-31-18)19-14(13)11-15(23-19)20-24-17(12-32-20)25-21(27)30-22(2,3)4;1-10-5-6-13(21(2)26(22,23)15-4-3-7-24-15)16-11(10)8-12(19-16)17-20-14(18)9-25-17/h6-12,23H,1-5H3,(H,25,27);3-9,19H,18H2,1-2H3
InChIKeyNLSMEVYXNJGEHH-UHFFFAOYSA-N
MW909.20 g/mol
LogP9.90
Rot. Bonds9

About N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate

N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate (PubChem CID 159816894) has the molecular formula C39H40N8O6S6 and a molecular weight of 909.20 g/mol. Its IUPAC name is N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound NameN-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate
PubChem CID159816894
Molecular FormulaC39H40N8O6S6
Molecular Weight909.20 g/mol
Exact Mass908.14
IUPAC NameN-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(-c3nc(N)cs3)cc12.Cc1ccc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(-c3nc(NC(=O)OC(C)(C)C)cs3)cc12
InChIInChI=1S/C22H24N4O4S3.C17H16N4O2S3/c1-13-8-9-16(26(5)33(28,29)18-7-6-10-31-18)19-14(13)11-15(23-19)20-24-17(12-32-20)25-21(27)30-22(2,3)4;1-10-5-6-13(21(2)26(22,23)15-4-3-7-24-15)16-11(10)8-12(19-16)17-20-14(18)9-25-17/h6-12,23H,1-5H3,(H,25,27);3-9,19H,18H2,1-2H3
InChIKeyNLSMEVYXNJGEHH-UHFFFAOYSA-N
XLogP9.90
TPSA196.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.20
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate with MolForge

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Related Compounds

N-methyl-N-[4-methyl-2-[5-(2-oxoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 89040216
N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 59135744
4-chloro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 57476021
tert-butyl N-(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamate
CID 53241957
methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 57476138
N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
CID 59135733
ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 57476282
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
CID 57476121
tert-butyl N-cyclopenta[b]thiopyran-6-ylcarbamate
CID 174948003
2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid
CID 67109307
tert-butyl N-[2-(thiophen-2-ylsulfonylamino)ethyl]carbamate
CID 47454485
N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 57476293

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate (CID 159816894) is N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate is Cc1ccc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(-c3nc(N)cs3)cc12.Cc1ccc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(-c3nc(NC(=O)OC(C)(C)C)cs3)cc12.
What is the InChIKey of N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is NLSMEVYXNJGEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S3.C17H16N4O2S3/c1-13-8-9-16(26(5)33(28,29)18-7-6-10-31-18)19-14(13)11-15(23-19)20-24-17(12-32-20)25-21(27)30-22(2,3)4;1-10-5-6-13(21(2)26(22,23)15-4-3-7-24-15)16-11(10)8-12(19-16)17-20-14(18)9-25-17/h6-12,23H,1-5H3,(H,25,27);3-9,19H,18H2,1-2H3.
What are the key properties of N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate?
N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 909.20 g/mol, XLogP of 9.90, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-1,3-thiazol-2-yl)-4-methyl-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;tert-butyl N-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 159816894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).