N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide

C24H30N4O5S2 — CID 10414278

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(NC(=O)N(C)C)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C24H30N4O5S2/c1-24(2,3)15-12-17(20(33-6)18(13-15)27-35(7,31)32)25-22(29)19-11-14-9-8-10-16(21(14)34-19)26-23(30)28(4)5/h8-13,27H,1-7H3,(H,25,29)(H,26,30)
InChIKeyYTLOYIFCSTZUGT-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.92
Rot. Bonds6

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide (PubChem CID 10414278) has the molecular formula C24H30N4O5S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide
PubChem CID10414278
Molecular FormulaC24H30N4O5S2
Molecular Weight518.66 g/mol
Exact Mass518.17
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(NC(=O)N(C)C)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C24H30N4O5S2/c1-24(2,3)15-12-17(20(33-6)18(13-15)27-35(7,31)32)25-22(29)19-11-14-9-8-10-16(21(14)34-19)26-23(30)28(4)5/h8-13,27H,1-7H3,(H,25,29)(H,26,30)
InChIKeyYTLOYIFCSTZUGT-UHFFFAOYSA-N
XLogP4.92
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide
CID 89175268
7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 160635633
bis(7-benzamido-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide);N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]pyridine-2-carboxamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]quinoxaline-2-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(methylamino)-1-benzothiophene-2-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-methyl-1H-indole-2-carboxamide
CID 159836697
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1-methylindole-2-carboxamide
CID 89175219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-ethenyl-1-methylindole-2-carboxamide
CID 89220307
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10460590
N-(5-tert-butyl-2-methoxyphenyl)-7-chloro-1-benzothiophene-2-carboxamide
CID 11740094
3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide
CID 23505788
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-(4-methoxynaphthalen-1-yl)-2-oxoacetamide
CID 16733917
N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane
CID 142819788
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide (CID 10414278) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide is COc1c(NC(=O)c2cc3cccc(NC(=O)N(C)C)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide?
The InChIKey is YTLOYIFCSTZUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S2/c1-24(2,3)15-12-17(20(33-6)18(13-15)27-35(7,31)32)25-22(29)19-11-14-9-8-10-16(21(14)34-19)26-23(30)28(4)5/h8-13,27H,1-7H3,(H,25,29)(H,26,30).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10414278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).