N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C29H32N4OS — CID 11847785

IUPACN-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(-c5ccncc5)c4)cc3cc2C1
InChIInChI=1S/C29H32N4OS/c1-29(2,3)23-7-8-24-21(15-23)14-22-16-26(35-28(22)33-24)27(34)32-25(17-30)20-6-4-5-19(13-20)18-9-11-31-12-10-18/h4-6,9-14,16,23,25H,7-8,15,17,30H2,1-3H3,(H,32,34)/t23?,25-/m1/s1
InChIKeyBVRBNKXNLNPVQN-XSWBTSGESA-N
MW484.67 g/mol
LogP5.94
Rot. Bonds5

About N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 11847785) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID11847785
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC NameN-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(-c5ccncc5)c4)cc3cc2C1
InChIInChI=1S/C29H32N4OS/c1-29(2,3)23-7-8-24-21(15-23)14-22-16-26(35-28(22)33-24)27(34)32-25(17-30)20-6-4-5-19(13-20)18-9-11-31-12-10-18/h4-6,9-14,16,23,25H,7-8,15,17,30H2,1-3H3,(H,32,34)/t23?,25-/m1/s1
InChIKeyBVRBNKXNLNPVQN-XSWBTSGESA-N
XLogP5.94
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 11847785) is N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(-c5ccncc5)c4)cc3cc2C1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is BVRBNKXNLNPVQN-XSWBTSGESA-N. The full InChI is InChI=1S/C29H32N4OS/c1-29(2,3)23-7-8-24-21(15-23)14-22-16-26(35-28(22)33-24)27(34)32-25(17-30)20-6-4-5-19(13-20)18-9-11-31-12-10-18/h4-6,9-14,16,23,25H,7-8,15,17,30H2,1-3H3,(H,32,34)/t23?,25-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 484.67 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-pyridin-4-ylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 11847785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).