[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H18Cl2N2O3S — CID 4308941

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c1Cl
InChIInChI=1S/C18H18Cl2N2O3S/c1-9-3-4-13-11(5-9)6-14(26-13)18(24)25-8-15(23)22-17-16(20)10(2)12(19)7-21-17/h6-7,9H,3-5,8H2,1-2H3,(H,21,22,23)
InChIKeyYMGQRBKBOQRJNY-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.68
Rot. Bonds4

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 4308941) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID4308941
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c1Cl
InChIInChI=1S/C18H18Cl2N2O3S/c1-9-3-4-13-11(5-9)6-14(26-13)18(24)25-8-15(23)22-17-16(20)10(2)12(19)7-21-17/h6-7,9H,3-5,8H2,1-2H3,(H,21,22,23)
InChIKeyYMGQRBKBOQRJNY-UHFFFAOYSA-N
XLogP4.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 4308941) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1c(Cl)cnc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is YMGQRBKBOQRJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-9-3-4-13-11(5-9)6-14(26-13)18(24)25-8-15(23)22-17-16(20)10(2)12(19)7-21-17/h6-7,9H,3-5,8H2,1-2H3,(H,21,22,23).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 413.33 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4308941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).