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

C28H37N3O4S — CID 129427265

IUPACethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCN(C(=O)[C@@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1
InChIInChI=1S/C28H37N3O4S/c1-4-35-26(33)11-10-25(32)29-14-7-15-30(18-17-29)28(34)21(3)31-16-12-24-23(13-19-36-24)27(31)22-9-6-5-8-20(22)2/h5-6,8-9,13,19,21,27H,4,7,10-12,14-18H2,1-3H3/t21-,27-/m1/s1
InChIKeyDEMOVKUOLXPNJI-JIPXPUAJSA-N
MW511.69 g/mol
LogP3.80
Rot. Bonds7

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

ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate (PubChem CID 129427265) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
PubChem CID129427265
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC Nameethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCN(C(=O)[C@@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1
InChIInChI=1S/C28H37N3O4S/c1-4-35-26(33)11-10-25(32)29-14-7-15-30(18-17-29)28(34)21(3)31-16-12-24-23(13-19-36-24)27(31)22-9-6-5-8-20(22)2/h5-6,8-9,13,19,21,27H,4,7,10-12,14-18H2,1-3H3/t21-,27-/m1/s1
InChIKeyDEMOVKUOLXPNJI-JIPXPUAJSA-N
XLogP3.80
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
(2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008538
1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
CID 129427428
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one
CID 42876279
(2R)-2-[(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 98637912
(2S)-1-[4-[(2R)-2-[(4R)-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 129427700
2,2-dimethyl-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]propan-1-one
CID 93008543
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
(2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008558
(2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129427233
(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 98637989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate (CID 129427265) is ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCCN(C(=O)[C@@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
The InChIKey is DEMOVKUOLXPNJI-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-4-35-26(33)11-10-25(32)29-14-7-15-30(18-17-29)28(34)21(3)31-16-12-24-23(13-19-36-24)27(31)22-9-6-5-8-20(22)2/h5-6,8-9,13,19,21,27H,4,7,10-12,14-18H2,1-3H3/t21-,27-/m1/s1.
What are the key properties of ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate?
ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate has a molecular weight of 511.69 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate is sourced from PubChem (CID 129427265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).