tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate

C36H41N5O4S — CID 166052640

IUPACtert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
SMILESCc1c(-c2c(C(C)C)c3c(C)c(C4=CCN(C(=O)OCc5ccccc5)CC4)sc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C
InChIInChI=1S/C36H41N5O4S/c1-21(2)28-29-24(5)31(26-14-16-39(17-15-26)34(42)44-19-25-12-10-9-11-13-25)46-33(29)41(35(43)45-36(6,7)8)30(28)27-18-40-32(37-20-38-40)23(4)22(27)3/h9-14,18,20-21H,15-17,19H2,1-8H3
InChIKeyIQSLBAZWSQZXNJ-UHFFFAOYSA-N
MW639.82 g/mol
LogP8.67
Rot. Bonds5

About tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate

tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (PubChem CID 166052640) has the molecular formula C36H41N5O4S and a molecular weight of 639.82 g/mol. Its IUPAC name is tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
PubChem CID166052640
Molecular FormulaC36H41N5O4S
Molecular Weight639.82 g/mol
Exact Mass639.29
IUPAC Nametert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
SMILESCc1c(-c2c(C(C)C)c3c(C)c(C4=CCN(C(=O)OCc5ccccc5)CC4)sc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C
InChIInChI=1S/C36H41N5O4S/c1-21(2)28-29-24(5)31(26-14-16-39(17-15-26)34(42)44-19-25-12-10-9-11-13-25)46-33(29)41(35(43)45-36(6,7)8)30(28)27-18-40-32(37-20-38-40)23(4)22(27)3/h9-14,18,20-21H,15-17,19H2,1-8H3
InChIKeyIQSLBAZWSQZXNJ-UHFFFAOYSA-N
XLogP8.67
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (CID 166052640) is tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is Cc1c(-c2c(C(C)C)c3c(C)c(C4=CCN(C(=O)OCc5ccccc5)CC4)sc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C.
What is the InChIKey of tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The InChIKey is IQSLBAZWSQZXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4S/c1-21(2)28-29-24(5)31(26-14-16-39(17-15-26)34(42)44-19-25-12-10-9-11-13-25)46-33(29)41(35(43)45-36(6,7)8)30(28)27-18-40-32(37-20-38-40)23(4)22(27)3/h9-14,18,20-21H,15-17,19H2,1-8H3.
What are the key properties of tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate has a molecular weight of 639.82 g/mol, XLogP of 8.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is sourced from PubChem (CID 166052640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).