(3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide

C25H34N4O2S — CID 11719447

IUPAC(3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESCCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1
InChIInChI=1S/C25H34N4O2S/c1-5-18-6-8-19(9-7-18)22-10-11-23(32-22)24(30)27(3)21-13-15-29(17-21)25(31)28(4)20-12-14-26(2)16-20/h6-11,20-21H,5,12-17H2,1-4H3/t20-,21+/m1/s1
InChIKeyYRYMNUWIOHEDMZ-RTWAWAEBSA-N
MW454.64 g/mol
LogP3.88
Rot. Bonds5

About (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide

(3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 11719447) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID11719447
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name(3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESCCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1
InChIInChI=1S/C25H34N4O2S/c1-5-18-6-8-19(9-7-18)22-10-11-23(32-22)24(30)27(3)21-13-15-29(17-21)25(31)28(4)20-12-14-26(2)16-20/h6-11,20-21H,5,12-17H2,1-4H3/t20-,21+/m1/s1
InChIKeyYRYMNUWIOHEDMZ-RTWAWAEBSA-N
XLogP3.88
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide (CID 11719447) is (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide is CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1.
What is the InChIKey of (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is YRYMNUWIOHEDMZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-5-18-6-8-19(9-7-18)22-10-11-23(32-22)24(30)27(3)21-13-15-29(17-21)25(31)28(4)20-12-14-26(2)16-20/h6-11,20-21H,5,12-17H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide?
(3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 454.64 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(4-ethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 11719447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).