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

C29H36N4O5S — CID 58749842

IUPACtert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H36N4O5S/c1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(39-26(19)32-22)25(34)31-23(16-30-27(35)38-29(4,5)6)17-8-7-9-21(14-17)33(36)37/h7-9,12,14-15,20,23H,10-11,13,16H2,1-6H3,(H,30,35)(H,31,34)/t20?,23-/m1/s1
InChIKeyQLVDNHJUOAETRQ-GWQXNCQPSA-N
MW552.70 g/mol
LogP6.35
Rot. Bonds6

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

tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate (PubChem CID 58749842) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate
PubChem CID58749842
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Nametert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H36N4O5S/c1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(39-26(19)32-22)25(34)31-23(16-30-27(35)38-29(4,5)6)17-8-7-9-21(14-17)33(36)37/h7-9,12,14-15,20,23H,10-11,13,16H2,1-6H3,(H,30,35)(H,31,34)/t20?,23-/m1/s1
InChIKeyQLVDNHJUOAETRQ-GWQXNCQPSA-N
XLogP6.35
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate (CID 58749842) is tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate?
The InChIKey is QLVDNHJUOAETRQ-GWQXNCQPSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(39-26(19)32-22)25(34)31-23(16-30-27(35)38-29(4,5)6)17-8-7-9-21(14-17)33(36)37/h7-9,12,14-15,20,23H,10-11,13,16H2,1-6H3,(H,30,35)(H,31,34)/t20?,23-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate?
tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate has a molecular weight of 552.70 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 58749842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).