(2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide

C30H26Cl3N5O2S — CID 139519231

IUPAC(2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N(C(=S)Nc1cccc2cccnc12)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H26Cl3N5O2S/c31-30(32,33)28(37-25(39)17-16-20-9-3-1-4-10-20)38(27(40)23(34)19-21-11-5-2-6-12-21)29(41)36-24-15-7-13-22-14-8-18-35-26(22)24/h1-18,23,28H,19,34H2,(H,36,41)(H,37,39)/b17-16+/t23-,28?/m0/s1
InChIKeyYHPBVCJFUMVRKF-FZASYNMTSA-N
MW627.00 g/mol
LogP5.86
Rot. Bonds8

About (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide

(2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide (PubChem CID 139519231) has the molecular formula C30H26Cl3N5O2S and a molecular weight of 627.00 g/mol. Its IUPAC name is (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
PubChem CID139519231
Molecular FormulaC30H26Cl3N5O2S
Molecular Weight627.00 g/mol
Exact Mass625.09
IUPAC Name(2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N(C(=S)Nc1cccc2cccnc12)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H26Cl3N5O2S/c31-30(32,33)28(37-25(39)17-16-20-9-3-1-4-10-20)38(27(40)23(34)19-21-11-5-2-6-12-21)29(41)36-24-15-7-13-22-14-8-18-35-26(22)24/h1-18,23,28H,19,34H2,(H,36,41)(H,37,39)/b17-16+/t23-,28?/m0/s1
InChIKeyYHPBVCJFUMVRKF-FZASYNMTSA-N
XLogP5.86
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide?
The IUPAC name of (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide (CID 139519231) is (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide is N[C@@H](Cc1ccccc1)C(=O)N(C(=S)Nc1cccc2cccnc12)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide?
The InChIKey is YHPBVCJFUMVRKF-FZASYNMTSA-N. The full InChI is InChI=1S/C30H26Cl3N5O2S/c31-30(32,33)28(37-25(39)17-16-20-9-3-1-4-10-20)38(27(40)23(34)19-21-11-5-2-6-12-21)29(41)36-24-15-7-13-22-14-8-18-35-26(22)24/h1-18,23,28H,19,34H2,(H,36,41)(H,37,39)/b17-16+/t23-,28?/m0/s1.
What are the key properties of (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide?
(2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide has a molecular weight of 627.00 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide is sourced from PubChem (CID 139519231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).