methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H26N2O7S2 — CID 108802679

IUPACmethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)sc(C)c1C
InChIInChI=1S/C21H26N2O7S2/c1-12-13(2)31-20(18(12)21(25)30-5)22-19(24)15-7-6-10-23(15)32(26,27)14-8-9-16(28-3)17(11-14)29-4/h8-9,11,15H,6-7,10H2,1-5H3,(H,22,24)
InChIKeySALXEBRQCOLMQN-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.96
Rot. Bonds7

About methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 108802679) has the molecular formula C21H26N2O7S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID108802679
Molecular FormulaC21H26N2O7S2
Molecular Weight482.58 g/mol
Exact Mass482.12
IUPAC Namemethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)sc(C)c1C
InChIInChI=1S/C21H26N2O7S2/c1-12-13(2)31-20(18(12)21(25)30-5)22-19(24)15-7-6-10-23(15)32(26,27)14-8-9-16(28-3)17(11-14)29-4/h8-9,11,15H,6-7,10H2,1-5H3,(H,22,24)
InChIKeySALXEBRQCOLMQN-UHFFFAOYSA-N
XLogP2.96
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18846728
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108802658
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
N-(2,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108802633
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 108802649
1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 108802686
ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 108802661
1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 108802688
1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 108802609
3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 108789701

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 108802679) is methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)sc(C)c1C.
What is the InChIKey of methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SALXEBRQCOLMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S2/c1-12-13(2)31-20(18(12)21(25)30-5)22-19(24)15-7-6-10-23(15)32(26,27)14-8-9-16(28-3)17(11-14)29-4/h8-9,11,15H,6-7,10H2,1-5H3,(H,22,24).
What are the key properties of methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 108802679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).