methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate

C23H20N4O3S — CID 142463551

IUPACmethyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H20N4O3S/c1-15-10-20(21(28)25-18-7-5-16(6-8-18)23(29)30-2)27(12-15)13-19-14-31-22(26-19)17-4-3-9-24-11-17/h3-12,14H,13H2,1-2H3,(H,25,28)
InChIKeyYCHDAOCFYFVQFT-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.40
Rot. Bonds6

About methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate

methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate (PubChem CID 142463551) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
PubChem CID142463551
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Namemethyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H20N4O3S/c1-15-10-20(21(28)25-18-7-5-16(6-8-18)23(29)30-2)27(12-15)13-19-14-31-22(26-19)17-4-3-9-24-11-17/h3-12,14H,13H2,1-2H3,(H,25,28)
InChIKeyYCHDAOCFYFVQFT-UHFFFAOYSA-N
XLogP4.40
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate (CID 142463551) is methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(-c3cccnc3)n2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The InChIKey is YCHDAOCFYFVQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-15-10-20(21(28)25-18-7-5-16(6-8-18)23(29)30-2)27(12-15)13-19-14-31-22(26-19)17-4-3-9-24-11-17/h3-12,14H,13H2,1-2H3,(H,25,28).
What are the key properties of methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate has a molecular weight of 432.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 142463551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).