methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate

C20H18N2O3S — CID 11710361

IUPACmethyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3ccncc3C)s2)c1
InChIInChI=1S/C20H18N2O3S/c1-12-4-5-14(20(24)25-3)10-15(12)17-6-7-18(26-17)19(23)22-16-8-9-21-11-13(16)2/h4-11H,1-3H3,(H,21,22,23)
InChIKeyBAEBBDIFQSEKMY-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.47
Rot. Bonds4

About methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate

methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate (PubChem CID 11710361) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate
PubChem CID11710361
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3ccncc3C)s2)c1
InChIInChI=1S/C20H18N2O3S/c1-12-4-5-14(20(24)25-3)10-15(12)17-6-7-18(26-17)19(23)22-16-8-9-21-11-13(16)2/h4-11H,1-3H3,(H,21,22,23)
InChIKeyBAEBBDIFQSEKMY-UHFFFAOYSA-N
XLogP4.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate?
The IUPAC name of methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate (CID 11710361) is methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate is COC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3ccncc3C)s2)c1.
What is the InChIKey of methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate?
The InChIKey is BAEBBDIFQSEKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12-4-5-14(20(24)25-3)10-15(12)17-6-7-18(26-17)19(23)22-16-8-9-21-11-13(16)2/h4-11H,1-3H3,(H,21,22,23).
What are the key properties of methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate?
methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate has a molecular weight of 366.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[5-[(3-methyl-4-pyridinyl)carbamoyl]thiophen-2-yl]benzoate is sourced from PubChem (CID 11710361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).