methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate

C24H30ClN3O4S — CID 11466026

IUPACmethyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(Cl)s1)NC(=O)c1ccc(C(C)(C)CN2CCCC2)cc1
InChIInChI=1S/C24H30ClN3O4S/c1-24(2,15-28-12-4-5-13-28)17-8-6-16(7-9-17)21(29)27-18(23(31)32-3)14-26-22(30)19-10-11-20(25)33-19/h6-11,18H,4-5,12-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyPNEDYDMAFMMSGV-UHFFFAOYSA-N
MW492.04 g/mol
LogP3.48
Rot. Bonds9

About methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate

methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate (PubChem CID 11466026) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate
PubChem CID11466026
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Namemethyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(Cl)s1)NC(=O)c1ccc(C(C)(C)CN2CCCC2)cc1
InChIInChI=1S/C24H30ClN3O4S/c1-24(2,15-28-12-4-5-13-28)17-8-6-16(7-9-17)21(29)27-18(23(31)32-3)14-26-22(30)19-10-11-20(25)33-19/h6-11,18H,4-5,12-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyPNEDYDMAFMMSGV-UHFFFAOYSA-N
XLogP3.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate (CID 11466026) is methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate is COC(=O)C(CNC(=O)c1ccc(Cl)s1)NC(=O)c1ccc(C(C)(C)CN2CCCC2)cc1.
What is the InChIKey of methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate?
The InChIKey is PNEDYDMAFMMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-24(2,15-28-12-4-5-13-28)17-8-6-16(7-9-17)21(29)27-18(23(31)32-3)14-26-22(30)19-10-11-20(25)33-19/h6-11,18H,4-5,12-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate?
methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate has a molecular weight of 492.04 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 11466026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).