N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide

C31H32N6O2S — CID 58770867

IUPACN-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc([C@@H](CN)NC(=O)c3cc4cc5cc(C6(C)CCCC6)ccc5nc4s3)c2)n1
InChIInChI=1S/C31H32N6O2S/c1-31(11-3-4-12-31)22-8-9-24-20(15-22)14-21-17-27(40-30(21)35-24)29(39)34-26(18-32)19-6-5-7-23(16-19)33-28(38)25-10-13-37(2)36-25/h5-10,13-17,26H,3-4,11-12,18,32H2,1-2H3,(H,33,38)(H,34,39)/t26-/m1/s1
InChIKeyZSHDJCPKYAIYEJ-AREMUKBSSA-N
MW552.70 g/mol
LogP5.70
Rot. Bonds7

About N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide

N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide (PubChem CID 58770867) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide
PubChem CID58770867
Molecular FormulaC31H32N6O2S
Molecular Weight552.70 g/mol
Exact Mass552.23
IUPAC NameN-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc([C@@H](CN)NC(=O)c3cc4cc5cc(C6(C)CCCC6)ccc5nc4s3)c2)n1
InChIInChI=1S/C31H32N6O2S/c1-31(11-3-4-12-31)22-8-9-24-20(15-22)14-21-17-27(40-30(21)35-24)29(39)34-26(18-32)19-6-5-7-23(16-19)33-28(38)25-10-13-37(2)36-25/h5-10,13-17,26H,3-4,11-12,18,32H2,1-2H3,(H,33,38)(H,34,39)/t26-/m1/s1
InChIKeyZSHDJCPKYAIYEJ-AREMUKBSSA-N
XLogP5.70
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide (CID 58770867) is N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide is Cn1ccc(C(=O)Nc2cccc([C@@H](CN)NC(=O)c3cc4cc5cc(C6(C)CCCC6)ccc5nc4s3)c2)n1.
What is the InChIKey of N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is ZSHDJCPKYAIYEJ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-31(11-3-4-12-31)22-8-9-24-20(15-22)14-21-17-27(40-30(21)35-24)29(39)34-26(18-32)19-6-5-7-23(16-19)33-28(38)25-10-13-37(2)36-25/h5-10,13-17,26H,3-4,11-12,18,32H2,1-2H3,(H,33,38)(H,34,39)/t26-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide?
N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 58770867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).