(6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C34H42N4O4S — CID 155320588

IUPAC(6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN(CCO)CCO)c4ccc(-c5ccc(=O)[nH]c5)cc4)cc3cc2C1
InChIInChI=1S/C34H42N4O4S/c1-34(2,3)27-9-10-28-25(19-27)18-26-20-30(43-33(26)37-28)32(42)36-29(12-13-38(14-16-39)15-17-40)23-6-4-22(5-7-23)24-8-11-31(41)35-21-24/h4-8,11,18,20-21,27,29,39-40H,9-10,12-17,19H2,1-3H3,(H,35,41)(H,36,42)/t27-,29+/m0/s1
InChIKeyKIELBALMHUCRMM-LMSSTIIKSA-N
MW602.80 g/mol
LogP4.95
Rot. Bonds11

About (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155320588) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID155320588
Molecular FormulaC34H42N4O4S
Molecular Weight602.80 g/mol
Exact Mass602.29
IUPAC Name(6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN(CCO)CCO)c4ccc(-c5ccc(=O)[nH]c5)cc4)cc3cc2C1
InChIInChI=1S/C34H42N4O4S/c1-34(2,3)27-9-10-28-25(19-27)18-26-20-30(43-33(26)37-28)32(42)36-29(12-13-38(14-16-39)15-17-40)23-6-4-22(5-7-23)24-8-11-31(41)35-21-24/h4-8,11,18,20-21,27,29,39-40H,9-10,12-17,19H2,1-3H3,(H,35,41)(H,36,42)/t27-,29+/m0/s1
InChIKeyKIELBALMHUCRMM-LMSSTIIKSA-N
XLogP4.95
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.80
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 155320588) is (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN(CCO)CCO)c4ccc(-c5ccc(=O)[nH]c5)cc4)cc3cc2C1.
What is the InChIKey of (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is KIELBALMHUCRMM-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-34(2,3)27-9-10-28-25(19-27)18-26-20-30(43-33(26)37-28)32(42)36-29(12-13-38(14-16-39)15-17-40)23-6-4-22(5-7-23)24-8-11-31(41)35-21-24/h4-8,11,18,20-21,27,29,39-40H,9-10,12-17,19H2,1-3H3,(H,35,41)(H,36,42)/t27-,29+/m0/s1.
What are the key properties of (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 602.80 g/mol, XLogP of 4.95, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155320588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).