tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate

C30H41N3O5S — CID 122603135

IUPACtert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
SMILESCCCC[C@@H]1CN(Cc2cc3c(=O)n(C)cc(-c4ccc(OC)c(OC)c4)c3s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41N3O5S/c1-8-9-10-21-17-32(13-14-33(21)29(35)38-30(2,3)4)18-22-16-23-27(39-22)24(19-31(5)28(23)34)20-11-12-25(36-6)26(15-20)37-7/h11-12,15-16,19,21H,8-10,13-14,17-18H2,1-7H3/t21-/m1/s1
InChIKeyQWHBHRXHYRJGQB-OAQYLSRUSA-N
MW555.74 g/mol
LogP5.90
Rot. Bonds8

About tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate

tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 122603135) has the molecular formula C30H41N3O5S and a molecular weight of 555.74 g/mol. Its IUPAC name is tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID122603135
Molecular FormulaC30H41N3O5S
Molecular Weight555.74 g/mol
Exact Mass555.28
IUPAC Nametert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
SMILESCCCC[C@@H]1CN(Cc2cc3c(=O)n(C)cc(-c4ccc(OC)c(OC)c4)c3s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41N3O5S/c1-8-9-10-21-17-32(13-14-33(21)29(35)38-30(2,3)4)18-22-16-23-27(39-22)24(19-31(5)28(23)34)20-11-12-25(36-6)26(15-20)37-7/h11-12,15-16,19,21H,8-10,13-14,17-18H2,1-7H3/t21-/m1/s1
InChIKeyQWHBHRXHYRJGQB-OAQYLSRUSA-N
XLogP5.90
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 122603191
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate
CID 122603132
4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 90156793
tert-butyl 4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 126660442
tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 122603147
tert-butyl 4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 122603206
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 74763296
methyl 1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-4-methoxypiperazine-2-carboxylate
CID 126660711
7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 129168117
7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156217
7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156369
4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate (CID 122603135) is tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate is CCCC[C@@H]1CN(Cc2cc3c(=O)n(C)cc(-c4ccc(OC)c(OC)c4)c3s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is QWHBHRXHYRJGQB-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H41N3O5S/c1-8-9-10-21-17-32(13-14-33(21)29(35)38-30(2,3)4)18-22-16-23-27(39-22)24(19-31(5)28(23)34)20-11-12-25(36-6)26(15-20)37-7/h11-12,15-16,19,21H,8-10,13-14,17-18H2,1-7H3/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 555.74 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122603135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).