tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate

C31H40N4O4S — CID 58749769

IUPACtert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
SMILESCC(=O)Nc1cccc([C@@H](CNC(=O)OC(C)(C)C)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1
InChIInChI=1S/C31H40N4O4S/c1-18(36)33-23-10-8-9-19(15-23)25(17-32-29(38)39-31(5,6)7)34-27(37)26-16-21-13-20-14-22(30(2,3)4)11-12-24(20)35-28(21)40-26/h8-10,13,15-16,22,25H,11-12,14,17H2,1-7H3,(H,32,38)(H,33,36)(H,34,37)/t22?,25-/m1/s1
InChIKeyDLJJCNDSVMGUCI-NRWPOFLRSA-N
MW564.75 g/mol
LogP6.40
Rot. Bonds6

About tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate

tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate (PubChem CID 58749769) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
PubChem CID58749769
Molecular FormulaC31H40N4O4S
Molecular Weight564.75 g/mol
Exact Mass564.28
IUPAC Nametert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
SMILESCC(=O)Nc1cccc([C@@H](CNC(=O)OC(C)(C)C)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1
InChIInChI=1S/C31H40N4O4S/c1-18(36)33-23-10-8-9-19(15-23)25(17-32-29(38)39-31(5,6)7)34-27(37)26-16-21-13-20-14-22(30(2,3)4)11-12-24(20)35-28(21)40-26/h8-10,13,15-16,22,25H,11-12,14,17H2,1-7H3,(H,32,38)(H,33,36)(H,34,37)/t22?,25-/m1/s1
InChIKeyDLJJCNDSVMGUCI-NRWPOFLRSA-N
XLogP6.40
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

8-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,3-dimethyl-phenyl)-amide
CID 1457119
8-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,5-dimethyl-phenyl)-amide
CID 1457133
6-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,5-dimethyl-phenyl)-amide
CID 3219090
7-methyl-N-propan-2-ylthieno[2,3-b]quinoline-2-carboxamide
CID 3625962
N-{3-[ethyl(3-methylphenyl)amino]propyl}-6-methylthieno[2,3-b]quinoline-2-carboxamide
CID 16028871
6-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-b]quinoline-2-carboxamide
CID 16028877
N-(3-{[1,4'-Bipiperidin]-1'-YL}propyl)-6-methylthieno[2,3-B]quinoline-2-carboxamide
CID 20966455
6-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]thieno[2,3-b]quinoline-2-carboxamide
CID 16028878
6-methyl-N-{3-[methyl(phenyl)amino]propyl}thieno[2,3-b]quinoline-2-carboxamide
CID 16028889
7-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,3-dimethyl-phenyl)-amide
CID 3219077
N-{3-[ethyl(phenyl)amino]propyl}-7-methylthieno[2,3-b]quinoline-2-carboxamide
CID 15990456
N-(2,5-dimethylphenyl)-6-methylthieno[2,3-b]quinoline-2-carboxamide
CID 20966466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate (CID 58749769) is tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate is CC(=O)Nc1cccc([C@@H](CNC(=O)OC(C)(C)C)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate?
The InChIKey is DLJJCNDSVMGUCI-NRWPOFLRSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-18(36)33-23-10-8-9-19(15-23)25(17-32-29(38)39-31(5,6)7)34-27(37)26-16-21-13-20-14-22(30(2,3)4)11-12-24(20)35-28(21)40-26/h8-10,13,15-16,22,25H,11-12,14,17H2,1-7H3,(H,32,38)(H,33,36)(H,34,37)/t22?,25-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate?
tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate has a molecular weight of 564.75 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 58749769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).