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

C31H33N3O3S2 — CID 98193724

IUPAC2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C31H33N3O3S2/c1-23-7-2-5-10-27(23)31-28-14-20-38-29(28)13-17-33(31)22-30(35)32-15-6-16-34(19-18-32)39(36,37)26-12-11-24-8-3-4-9-25(24)21-26/h2-5,7-12,14,20-21,31H,6,13,15-19,22H2,1H3/t31-/m0/s1
InChIKeyMUIXRILZWOVHPQ-HKBQPEDESA-N
MW559.76 g/mol
LogP5.08
Rot. Bonds5

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

2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 98193724) has the molecular formula C31H33N3O3S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID98193724
Molecular FormulaC31H33N3O3S2
Molecular Weight559.76 g/mol
Exact Mass559.20
IUPAC Name2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C31H33N3O3S2/c1-23-7-2-5-10-27(23)31-28-14-20-38-29(28)13-17-33(31)22-30(35)32-15-6-16-34(19-18-32)39(36,37)26-12-11-24-8-3-4-9-25(24)21-26/h2-5,7-12,14,20-21,31H,6,13,15-19,22H2,1H3/t31-/m0/s1
InChIKeyMUIXRILZWOVHPQ-HKBQPEDESA-N
XLogP5.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99731943
2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003646
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074804
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
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003623
2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-naphthalen-2-ylsulfonylpiperazin-1-yl]ethanone
CID 99731966
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98169578
3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 93008436

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 98193724) is 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone is Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is MUIXRILZWOVHPQ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H33N3O3S2/c1-23-7-2-5-10-27(23)31-28-14-20-38-29(28)13-17-33(31)22-30(35)32-15-6-16-34(19-18-32)39(36,37)26-12-11-24-8-3-4-9-25(24)21-26/h2-5,7-12,14,20-21,31H,6,13,15-19,22H2,1H3/t31-/m0/s1.
What are the key properties of 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 559.76 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 98193724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).