methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H26N2O6S2 — CID 43981326

IUPACmethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc(C)c1C
InChIInChI=1S/C21H26N2O6S2/c1-12-10-23(11-13(2)29-12)31(26,27)17-8-6-16(7-9-17)19(24)22-20-18(21(25)28-5)14(3)15(4)30-20/h6-9,12-13H,10-11H2,1-5H3,(H,22,24)
InChIKeyGKDJRJMDGNIHKE-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.20
Rot. Bonds5

About methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 43981326) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID43981326
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Namemethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc(C)c1C
InChIInChI=1S/C21H26N2O6S2/c1-12-10-23(11-13(2)29-12)31(26,27)17-8-6-16(7-9-17)19(24)22-20-18(21(25)28-5)14(3)15(4)30-20/h6-9,12-13H,10-11H2,1-5H3,(H,22,24)
InChIKeyGKDJRJMDGNIHKE-UHFFFAOYSA-N
XLogP3.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23850802
ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42100761
ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 23789946
methyl 3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 46616141
ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3273238
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4064782
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide
CID 23966286
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-hydroxyphenyl)benzamide
CID 94696380
methyl 2-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55625981

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 43981326) is methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc(C)c1C.
What is the InChIKey of methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GKDJRJMDGNIHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-12-10-23(11-13(2)29-12)31(26,27)17-8-6-16(7-9-17)19(24)22-20-18(21(25)28-5)14(3)15(4)30-20/h6-9,12-13H,10-11H2,1-5H3,(H,22,24).
What are the key properties of methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 43981326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).