ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H30N2O5S2 — CID 42100761

IUPACethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc(C)c1C
InChIInChI=1S/C23H30N2O5S2/c1-6-30-23(27)20-16(4)17(5)31-22(20)24-21(26)18-7-9-19(10-8-18)32(28,29)25-12-14(2)11-15(3)13-25/h7-10,14-15H,6,11-13H2,1-5H3,(H,24,26)/t14-,15-/m1/s1
InChIKeyBUAWZQJWTMPYKW-HUUCEWRRSA-N
MW478.64 g/mol
LogP4.46
Rot. Bonds6

About ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 42100761) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID42100761
Molecular FormulaC23H30N2O5S2
Molecular Weight478.64 g/mol
Exact Mass478.16
IUPAC Nameethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc(C)c1C
InChIInChI=1S/C23H30N2O5S2/c1-6-30-23(27)20-16(4)17(5)31-22(20)24-21(26)18-7-9-19(10-8-18)32(28,29)25-12-14(2)11-15(3)13-25/h7-10,14-15H,6,11-13H2,1-5H3,(H,24,26)/t14-,15-/m1/s1
InChIKeyBUAWZQJWTMPYKW-HUUCEWRRSA-N
XLogP4.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 23789946
ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3273051
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981326
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4079092
methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 18558965
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 4557243
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586
diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23825681
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-pentan-3-ylbenzamide
CID 2623059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 42100761) is ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BUAWZQJWTMPYKW-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-6-30-23(27)20-16(4)17(5)31-22(20)24-21(26)18-7-9-19(10-8-18)32(28,29)25-12-14(2)11-15(3)13-25/h7-10,14-15H,6,11-13H2,1-5H3,(H,24,26)/t14-,15-/m1/s1.
What are the key properties of ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 42100761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).