(2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one

C30H43N3O2S — CID 93008445

IUPAC(2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)CC1
InChIInChI=1S/C30H43N3O2S/c1-4-6-11-24(5-2)30(35)33-17-9-16-31(20-21-33)28(34)14-19-32-18-13-27-26(15-22-36-27)29(32)25-12-8-7-10-23(25)3/h7-8,10,12,15,22,24,29H,4-6,9,11,13-14,16-21H2,1-3H3/t24-,29-/m0/s1
InChIKeyMIOIMFUAKFSCJR-OUTSHDOLSA-N
MW509.76 g/mol
LogP5.67
Rot. Bonds9

About (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one

(2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 93008445) has the molecular formula C30H43N3O2S and a molecular weight of 509.76 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one
PubChem CID93008445
Molecular FormulaC30H43N3O2S
Molecular Weight509.76 g/mol
Exact Mass509.31
IUPAC Name(2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)CC1
InChIInChI=1S/C30H43N3O2S/c1-4-6-11-24(5-2)30(35)33-17-9-16-31(20-21-33)28(34)14-19-32-18-13-27-26(15-22-36-27)29(32)25-12-8-7-10-23(25)3/h7-8,10,12,15,22,24,29H,4-6,9,11,13-14,16-21H2,1-3H3/t24-,29-/m0/s1
InChIKeyMIOIMFUAKFSCJR-OUTSHDOLSA-N
XLogP5.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one with MolForge

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Related Compounds

(2S)-2-ethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one
CID 129427520
(2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 93008446
1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one
CID 46078428
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
(2S)-2-ethyl-1-[4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
CID 93008629
3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 93008439
ethyl 4-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]-4-oxobutanoate
CID 93008422
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008451
1-[4-[(2S)-2-[(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 129427484
1-[4-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]pentan-1-one
CID 42876278
3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
CID 46078421
3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 46078432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one?
The IUPAC name of (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one (CID 93008445) is (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one?
The canonical SMILES for (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one is CCCC[C@H](CC)C(=O)N1CCCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)CC1.
What is the InChIKey of (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one?
The InChIKey is MIOIMFUAKFSCJR-OUTSHDOLSA-N. The full InChI is InChI=1S/C30H43N3O2S/c1-4-6-11-24(5-2)30(35)33-17-9-16-31(20-21-33)28(34)14-19-32-18-13-27-26(15-22-36-27)29(32)25-12-8-7-10-23(25)3/h7-8,10,12,15,22,24,29H,4-6,9,11,13-14,16-21H2,1-3H3/t24-,29-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one?
(2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one has a molecular weight of 509.76 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 93008445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).