2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C23H31N3OS — CID 155944646

IUPAC2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1CN1CCCN(C(=O)CN2CCc3sccc3C2C)CC1
InChIInChI=1S/C23H31N3OS/c1-18-6-3-4-7-20(18)16-24-10-5-11-25(14-13-24)23(27)17-26-12-8-22-21(19(26)2)9-15-28-22/h3-4,6-7,9,15,19H,5,8,10-14,16-17H2,1-2H3
InChIKeyISUQYQDNQDAOIC-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.71
Rot. Bonds4

About 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 155944646) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID155944646
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1CN1CCCN(C(=O)CN2CCc3sccc3C2C)CC1
InChIInChI=1S/C23H31N3OS/c1-18-6-3-4-7-20(18)16-24-10-5-11-25(14-13-24)23(27)17-26-12-8-22-21(19(26)2)9-15-28-22/h3-4,6-7,9,15,19H,5,8,10-14,16-17H2,1-2H3
InChIKeyISUQYQDNQDAOIC-UHFFFAOYSA-N
XLogP3.71
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 40809097
3,3-dimethyl-1-[4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 93003661
2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 93003636
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003650
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 42873406
ethyl 4-oxo-4-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butanoate
CID 93003497
2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003804
ethyl 2-(N-[2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]anilino)acetate
CID 55445563
2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 98406736
2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 98371873
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308
N-[(2-methylphenyl)methyl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 46564008

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 155944646) is 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1ccccc1CN1CCCN(C(=O)CN2CCc3sccc3C2C)CC1.
What is the InChIKey of 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ISUQYQDNQDAOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-18-6-3-4-7-20(18)16-24-10-5-11-25(14-13-24)23(27)17-26-12-8-22-21(19(26)2)9-15-28-22/h3-4,6-7,9,15,19H,5,8,10-14,16-17H2,1-2H3.
What are the key properties of 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 397.59 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 155944646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).