[2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate

C19H19Cl2N3O5S — CID 90015492

IUPAC[2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate
SMILESNC(=O)Oc1ccc(N2CCOCC2=O)cc1[C@H](CCl)CNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H19Cl2N3O5S/c20-8-11(9-23-18(26)15-3-4-16(21)30-15)13-7-12(1-2-14(13)29-19(22)27)24-5-6-28-10-17(24)25/h1-4,7,11H,5-6,8-10H2,(H2,22,27)(H,23,26)/t11-/m1/s1
InChIKeyJOWYAKJHEHHFOF-LLVKDONJSA-N
MW472.35 g/mol
LogP2.97
Rot. Bonds7

About [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate

[2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate (PubChem CID 90015492) has the molecular formula C19H19Cl2N3O5S and a molecular weight of 472.35 g/mol. Its IUPAC name is [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate.

Molecular Properties

Compound Name[2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate
PubChem CID90015492
Molecular FormulaC19H19Cl2N3O5S
Molecular Weight472.35 g/mol
Exact Mass471.04
IUPAC Name[2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate
SMILESNC(=O)Oc1ccc(N2CCOCC2=O)cc1[C@H](CCl)CNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H19Cl2N3O5S/c20-8-11(9-23-18(26)15-3-4-16(21)30-15)13-7-12(1-2-14(13)29-19(22)27)24-5-6-28-10-17(24)25/h1-4,7,11H,5-6,8-10H2,(H2,22,27)(H,23,26)/t11-/m1/s1
InChIKeyJOWYAKJHEHHFOF-LLVKDONJSA-N
XLogP2.97
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(2S)-3-chloro-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methoxy]propyl]thiophene-2-carboxamide
CID 118067168
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 90876517
[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
CID 118060763
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 91201819
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 91411359
5-chloro-N-[3-hydroxy-4-[4-(3-oxomorpholin-4-yl)anilino]butyl]thiophene-2-carboxamide
CID 123589878
5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91221559
N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 90940476
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91384025
5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91141516
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 91101395
N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide
CID 91127323

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate?
The IUPAC name of [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate (CID 90015492) is [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate.
What is the SMILES notation for [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate?
The canonical SMILES for [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate is NC(=O)Oc1ccc(N2CCOCC2=O)cc1[C@H](CCl)CNC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate?
The InChIKey is JOWYAKJHEHHFOF-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5S/c20-8-11(9-23-18(26)15-3-4-16(21)30-15)13-7-12(1-2-14(13)29-19(22)27)24-5-6-28-10-17(24)25/h1-4,7,11H,5-6,8-10H2,(H2,22,27)(H,23,26)/t11-/m1/s1.
What are the key properties of [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate?
[2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate has a molecular weight of 472.35 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-4-(3-oxomorpholin-4-yl)phenyl] carbamate is sourced from PubChem (CID 90015492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).