N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide

C18H22N2OS — CID 3984749

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc(C)c(C)c1CN1CCc2ccccc2C1
InChIInChI=1S/C18H22N2OS/c1-12-13(2)22-18(19-14(3)21)17(12)11-20-9-8-15-6-4-5-7-16(15)10-20/h4-7H,8-11H2,1-3H3,(H,19,21)
InChIKeyZNLVOLMPVYFLSW-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.88
Rot. Bonds3

About N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide (PubChem CID 3984749) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide
PubChem CID3984749
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc(C)c(C)c1CN1CCc2ccccc2C1
InChIInChI=1S/C18H22N2OS/c1-12-13(2)22-18(19-14(3)21)17(12)11-20-9-8-15-6-4-5-7-16(15)10-20/h4-7H,8-11H2,1-3H3,(H,19,21)
InChIKeyZNLVOLMPVYFLSW-UHFFFAOYSA-N
XLogP3.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide
CID 1033407
N-{3-[(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}acetamide
CID 1281755
N-[3-(morpholin-4-ylphenylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]acet amide
CID 4395995
N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)pivalamide hydrochloride
CID 16798210
N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide hydrochloride
CID 24762097
N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]acetamide
CID 2104291
N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]acetamide
CID 2384045
(2E)-N-thiophen-2-yl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
CID 5409705
N-(3-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide
CID 46925872
N-(3-naphthalen-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide
CID 49852899
N-(6-benzyl-3-cyano-1-thia-6-aza-4,5,6,7-tetrahydro-2-indenyl)acetamide
CID 3276041
N-(3-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)acetamide
CID 745968

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide (CID 3984749) is N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide is CC(=O)Nc1sc(C)c(C)c1CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide?
The InChIKey is ZNLVOLMPVYFLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12-13(2)22-18(19-14(3)21)17(12)11-20-9-8-15-6-4-5-7-16(15)10-20/h4-7H,8-11H2,1-3H3,(H,19,21).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide has a molecular weight of 314.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]acetamide is sourced from PubChem (CID 3984749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).