(Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride

C19H22ClFN4OS — CID 136593752

IUPAC(Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(C)=C(\NC)c1csc(C(=O)N[C@H](CN)Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H22ClFN4OS/c1-11(18(20)23)17(24-2)13-8-16(27-10-13)19(26)25-15(9-22)7-12-3-5-14(21)6-4-12/h3-6,8,10,15,23-24H,7,9,22H2,1-2H3,(H,25,26)/b17-11-,23-18-/t15-/m0/s1
InChIKeyUKMNHCVOMNXZBU-OSVFMLDSSA-N
MW408.93 g/mol
LogP3.35
Rot. Bonds8

About (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride

(Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride (PubChem CID 136593752) has the molecular formula C19H22ClFN4OS and a molecular weight of 408.93 g/mol. Its IUPAC name is (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride
PubChem CID136593752
Molecular FormulaC19H22ClFN4OS
Molecular Weight408.93 g/mol
Exact Mass408.12
IUPAC Name(Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(C)=C(\NC)c1csc(C(=O)N[C@H](CN)Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H22ClFN4OS/c1-11(18(20)23)17(24-2)13-8-16(27-10-13)19(26)25-15(9-22)7-12-3-5-14(21)6-4-12/h3-6,8,10,15,23-24H,7,9,22H2,1-2H3,(H,25,26)/b17-11-,23-18-/t15-/m0/s1
InChIKeyUKMNHCVOMNXZBU-OSVFMLDSSA-N
XLogP3.35
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 16281807
N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 18107541
N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 697434
N-(1-phenylethyl)thiophene-2-carboxamide
CID 2818070
4-fluoro-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3235762
N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-2-fluorobenzamide
CID 3236467
N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2576487
2-fluoro-N-{2-[(thiophen-2-ylmethyl)amino]ethyl}benzamide
CID 3156882
N-ethyl-2-fluoro-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 2534425
N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2650157
N-(4-phenylbutan-2-yl)thiophene-2-carboxamide
CID 2914284

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride?
The IUPAC name of (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride (CID 136593752) is (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride is [H]/N=C(Cl)/C(C)=C(\NC)c1csc(C(=O)N[C@H](CN)Cc2ccc(F)cc2)c1.
What is the InChIKey of (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride?
The InChIKey is UKMNHCVOMNXZBU-OSVFMLDSSA-N. The full InChI is InChI=1S/C19H22ClFN4OS/c1-11(18(20)23)17(24-2)13-8-16(27-10-13)19(26)25-15(9-22)7-12-3-5-14(21)6-4-12/h3-6,8,10,15,23-24H,7,9,22H2,1-2H3,(H,25,26)/b17-11-,23-18-/t15-/m0/s1.
What are the key properties of (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride?
(Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride has a molecular weight of 408.93 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride is sourced from PubChem (CID 136593752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).