3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride

C23H27ClN2OS — CID 67492190

IUPAC3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
SMILESCCc1cc(-c2ccc(CNC3CCc4ccccc4C3)s2)c(C)[nH]c1=O.Cl
InChIInChI=1S/C23H26N2OS.ClH/c1-3-16-13-21(15(2)25-23(16)26)22-11-10-20(27-22)14-24-19-9-8-17-6-4-5-7-18(17)12-19;/h4-7,10-11,13,19,24H,3,8-9,12,14H2,1-2H3,(H,25,26);1H
InChIKeyGFAPMVJBKSMCPN-UHFFFAOYSA-N
MW415.00 g/mol
LogP5.04
Rot. Bonds5

About 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride

3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride (PubChem CID 67492190) has the molecular formula C23H27ClN2OS and a molecular weight of 415.00 g/mol. Its IUPAC name is 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
PubChem CID67492190
Molecular FormulaC23H27ClN2OS
Molecular Weight415.00 g/mol
Exact Mass414.15
IUPAC Name3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
SMILESCCc1cc(-c2ccc(CNC3CCc4ccccc4C3)s2)c(C)[nH]c1=O.Cl
InChIInChI=1S/C23H26N2OS.ClH/c1-3-16-13-21(15(2)25-23(16)26)22-11-10-20(27-22)14-24-19-9-8-17-6-4-5-7-18(17)12-19;/h4-7,10-11,13,19,24H,3,8-9,12,14H2,1-2H3,(H,25,26);1H
InChIKeyGFAPMVJBKSMCPN-UHFFFAOYSA-N
XLogP5.04
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.00
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The IUPAC name of 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride (CID 67492190) is 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The canonical SMILES for 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride is CCc1cc(-c2ccc(CNC3CCc4ccccc4C3)s2)c(C)[nH]c1=O.Cl.
What is the InChIKey of 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The InChIKey is GFAPMVJBKSMCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS.ClH/c1-3-16-13-21(15(2)25-23(16)26)22-11-10-20(27-22)14-24-19-9-8-17-6-4-5-7-18(17)12-19;/h4-7,10-11,13,19,24H,3,8-9,12,14H2,1-2H3,(H,25,26);1H.
What are the key properties of 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride has a molecular weight of 415.00 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-5-[5-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 67492190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).