tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C30H37N3O5S — CID 11599261

IUPACtert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOc1ccc(CN(C)C(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(Cc2ccccc2)C3)cc1OC
InChIInChI=1S/C30H37N3O5S/c1-30(2,3)38-28(34)26-22-14-15-33(18-20-10-8-7-9-11-20)19-25(22)39-27(26)31-29(35)32(4)17-21-12-13-23(36-5)24(16-21)37-6/h7-13,16H,14-15,17-19H2,1-6H3,(H,31,35)
InChIKeyZCCFAUMZNLPDEU-UHFFFAOYSA-N
MW551.71 g/mol
LogP5.94
Rot. Bonds8

About tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 11599261) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID11599261
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Nametert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOc1ccc(CN(C)C(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(Cc2ccccc2)C3)cc1OC
InChIInChI=1S/C30H37N3O5S/c1-30(2,3)38-28(34)26-22-14-15-33(18-20-10-8-7-9-11-20)19-25(22)39-27(26)31-29(35)32(4)17-21-12-13-23(36-5)24(16-21)37-6/h7-13,16H,14-15,17-19H2,1-6H3,(H,31,35)
InChIKeyZCCFAUMZNLPDEU-UHFFFAOYSA-N
XLogP5.94
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 11599261) is tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COc1ccc(CN(C)C(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(Cc2ccccc2)C3)cc1OC.
What is the InChIKey of tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is ZCCFAUMZNLPDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-30(2,3)38-28(34)26-22-14-15-33(18-20-10-8-7-9-11-20)19-25(22)39-27(26)31-29(35)32(4)17-21-12-13-23(36-5)24(16-21)37-6/h7-13,16H,14-15,17-19H2,1-6H3,(H,31,35).
What are the key properties of tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 551.71 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-benzyl-2-[[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 11599261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).