tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate

C33H39N3O5S — CID 122603147

IUPACtert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)sc23)cc1OCc1ccccc1
InChIInChI=1S/C33H39N3O5S/c1-22-18-36(32(38)41-33(2,3)4)15-14-35(22)19-25-17-26-30(42-25)27(20-34(5)31(26)37)24-12-13-28(39-6)29(16-24)40-21-23-10-8-7-9-11-23/h7-13,16-17,20,22H,14-15,18-19,21H2,1-6H3/t22-/m0/s1
InChIKeyYHTBMNWRKVUOCW-QFIPXVFZSA-N
MW589.76 g/mol
LogP6.30
Rot. Bonds7

About tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 122603147) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate
PubChem CID122603147
Molecular FormulaC33H39N3O5S
Molecular Weight589.76 g/mol
Exact Mass589.26
IUPAC Nametert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)sc23)cc1OCc1ccccc1
InChIInChI=1S/C33H39N3O5S/c1-22-18-36(32(38)41-33(2,3)4)15-14-35(22)19-25-17-26-30(42-25)27(20-34(5)31(26)37)24-12-13-28(39-6)29(16-24)40-21-23-10-8-7-9-11-23/h7-13,16-17,20,22H,14-15,18-19,21H2,1-6H3/t22-/m0/s1
InChIKeyYHTBMNWRKVUOCW-QFIPXVFZSA-N
XLogP6.30
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
tert-butyl 4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 126660442
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 (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 122603135
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 74763296
bis(tert-butyl (3R)-4-[(7-bromo-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl)methyl]-3-methylpiperazine-1-carboxylate);bis(tert-butyl (3R)-4-[[7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate);7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one;3-(cyclopropylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160714466
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate is COc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)sc23)cc1OCc1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is YHTBMNWRKVUOCW-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-22-18-36(32(38)41-33(2,3)4)15-14-35(22)19-25-17-26-30(42-25)27(20-34(5)31(26)37)24-12-13-28(39-6)29(16-24)40-21-23-10-8-7-9-11-23/h7-13,16-17,20,22H,14-15,18-19,21H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 589.76 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 122603147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).