5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate

C35H48Cl2N4O6S2 — CID 158547966

IUPAC5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate
SMILESCCN(c1c(Cl)sc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1c(Cl)sc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C21H28ClN3O3S.C14H20ClNO3S/c1-5-25(15-6-8-28-9-7-15)17-14(4)18(29-19(17)22)21(27)23-11-16-12(2)10-13(3)24-20(16)26;1-4-16(10-5-7-19-8-6-10)11-9(2)12(14(17)18-3)20-13(11)15/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26);10H,4-8H2,1-3H3
InChIKeyHPJBFQNAIHAUMX-UHFFFAOYSA-N
MW755.83 g/mol
LogP7.45
Rot. Bonds10

About 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 158547966) has the molecular formula C35H48Cl2N4O6S2 and a molecular weight of 755.83 g/mol. Its IUPAC name is 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate
PubChem CID158547966
Molecular FormulaC35H48Cl2N4O6S2
Molecular Weight755.83 g/mol
Exact Mass754.24
IUPAC Name5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate
SMILESCCN(c1c(Cl)sc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1c(Cl)sc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C21H28ClN3O3S.C14H20ClNO3S/c1-5-25(15-6-8-28-9-7-15)17-14(4)18(29-19(17)22)21(27)23-11-16-12(2)10-13(3)24-20(16)26;1-4-16(10-5-7-19-8-6-10)11-9(2)12(14(17)18-3)20-13(11)15/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26);10H,4-8H2,1-3H3
InChIKeyHPJBFQNAIHAUMX-UHFFFAOYSA-N
XLogP7.45
TPSA113.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate (CID 158547966) is 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate is CCN(c1c(Cl)sc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1c(Cl)sc(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is HPJBFQNAIHAUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S.C14H20ClNO3S/c1-5-25(15-6-8-28-9-7-15)17-14(4)18(29-19(17)22)21(27)23-11-16-12(2)10-13(3)24-20(16)26;1-4-16(10-5-7-19-8-6-10)11-9(2)12(14(17)18-3)20-13(11)15/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26);10H,4-8H2,1-3H3.
What are the key properties of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate?
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 755.83 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 158547966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).