N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide

C18H10Cl3N3OS — CID 140801895

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide
SMILES[C-]#[N+]c1csc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C18H10Cl3N3OS/c1-22-12-7-16(26-9-12)18(25)24-17(15-5-3-11(19)8-23-15)10-2-4-13(20)14(21)6-10/h2-9,17H,(H,24,25)/t17-/m0/s1
InChIKeyVDAQIBGESFRAFT-KRWDZBQOSA-N
MW422.72 g/mol
LogP6.17
Rot. Bonds4

About N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide (PubChem CID 140801895) has the molecular formula C18H10Cl3N3OS and a molecular weight of 422.72 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide
PubChem CID140801895
Molecular FormulaC18H10Cl3N3OS
Molecular Weight422.72 g/mol
Exact Mass420.96
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide
SMILES[C-]#[N+]c1csc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C18H10Cl3N3OS/c1-22-12-7-16(26-9-12)18(25)24-17(15-5-3-11(19)8-23-15)10-2-4-13(20)14(21)6-10/h2-9,17H,(H,24,25)/t17-/m0/s1
InChIKeyVDAQIBGESFRAFT-KRWDZBQOSA-N
XLogP6.17
TPSA46.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide (CID 140801895) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide is [C-]#[N+]c1csc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide?
The InChIKey is VDAQIBGESFRAFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H10Cl3N3OS/c1-22-12-7-16(26-9-12)18(25)24-17(15-5-3-11(19)8-23-15)10-2-4-13(20)14(21)6-10/h2-9,17H,(H,24,25)/t17-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide has a molecular weight of 422.72 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-isocyanothiophene-2-carboxamide is sourced from PubChem (CID 140801895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).