3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide

C17H15Cl2N3O2S — CID 58022815

IUPAC3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOC[C@@H]2C)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c1-9-8-24-6-5-22(9)17-14(21-2)13(15(25-17)16(20)23)11-4-3-10(18)7-12(11)19/h3-4,7,9H,5-6,8H2,1H3,(H2,20,23)/t9-/m0/s1
InChIKeyHFLHALNYJKEKDM-VIFPVBQESA-N
MW396.30 g/mol
LogP4.60
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide

3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide (PubChem CID 58022815) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide
PubChem CID58022815
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOC[C@@H]2C)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c1-9-8-24-6-5-22(9)17-14(21-2)13(15(25-17)16(20)23)11-4-3-10(18)7-12(11)19/h3-4,7,9H,5-6,8H2,1H3,(H2,20,23)/t9-/m0/s1
InChIKeyHFLHALNYJKEKDM-VIFPVBQESA-N
XLogP4.60
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide (CID 58022815) is 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOC[C@@H]2C)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide?
The InChIKey is HFLHALNYJKEKDM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-9-8-24-6-5-22(9)17-14(21-2)13(15(25-17)16(20)23)11-4-3-10(18)7-12(11)19/h3-4,7,9H,5-6,8H2,1H3,(H2,20,23)/t9-/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide?
3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide has a molecular weight of 396.30 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-isocyano-5-[(3S)-3-methylmorpholin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58022815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).