5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide

C27H29N3O7S2 — CID 23966286

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)c1C(N)=O
InChIInChI=1S/C27H29N3O7S2/c1-15-12-30(13-16(2)37-15)39(33,34)20-7-5-19(6-8-20)26(32)29-27-24(25(28)31)17(3)23(38-27)11-18-4-9-21-22(10-18)36-14-35-21/h4-10,15-16H,11-14H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyCODBEMLVYKMWPD-UHFFFAOYSA-N
MW571.68 g/mol
LogP3.53
Rot. Bonds7

About 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide

5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide (PubChem CID 23966286) has the molecular formula C27H29N3O7S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide
PubChem CID23966286
Molecular FormulaC27H29N3O7S2
Molecular Weight571.68 g/mol
Exact Mass571.14
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)c1C(N)=O
InChIInChI=1S/C27H29N3O7S2/c1-15-12-30(13-16(2)37-15)39(33,34)20-7-5-19(6-8-20)26(32)29-27-24(25(28)31)17(3)23(38-27)11-18-4-9-21-22(10-18)36-14-35-21/h4-10,15-16H,11-14H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyCODBEMLVYKMWPD-UHFFFAOYSA-N
XLogP3.53
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3287713
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
5-(1,3-benzodioxol-5-ylmethyl)-2-(2,2-dimethylpropanoylamino)-4-methylthiophene-3-carboxamide
CID 23960532
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4064782
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981326
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide
CID 4227788
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23850802
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41179127
N-(1,3-benzodioxol-5-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2634707

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide (CID 23966286) is 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide is Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)c1C(N)=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide?
The InChIKey is CODBEMLVYKMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S2/c1-15-12-30(13-16(2)37-15)39(33,34)20-7-5-19(6-8-20)26(32)29-27-24(25(28)31)17(3)23(38-27)11-18-4-9-21-22(10-18)36-14-35-21/h4-10,15-16H,11-14H2,1-3H3,(H2,28,31)(H,29,32).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide?
5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 23966286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).