N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide

C20H17Cl2N5O2S — CID 44565787

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
SMILES[H]/N=C(/c1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1)N(C)C
InChIInChI=1S/C20H17Cl2N5O2S/c1-27(2)18(23)11-7-16(30-10-11)20(29)25-15-5-3-12(21)8-14(15)19(28)26-17-6-4-13(22)9-24-17/h3-10,23H,1-2H3,(H,25,29)(H,24,26,28)/b23-18-
InChIKeyZKJRMAOGXOPDHH-NKFKGCMQSA-N
MW462.36 g/mol
LogP4.84
Rot. Bonds5

About N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide (PubChem CID 44565787) has the molecular formula C20H17Cl2N5O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
PubChem CID44565787
Molecular FormulaC20H17Cl2N5O2S
Molecular Weight462.36 g/mol
Exact Mass461.05
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
SMILES[H]/N=C(/c1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1)N(C)C
InChIInChI=1S/C20H17Cl2N5O2S/c1-27(2)18(23)11-7-16(30-10-11)20(29)25-15-5-3-12(21)8-14(15)19(28)26-17-6-4-13(22)9-24-17/h3-10,23H,1-2H3,(H,25,29)(H,24,26,28)/b23-18-
InChIKeyZKJRMAOGXOPDHH-NKFKGCMQSA-N
XLogP4.84
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide (CID 44565787) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide is [H]/N=C(/c1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1)N(C)C.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide?
The InChIKey is ZKJRMAOGXOPDHH-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S/c1-27(2)18(23)11-7-16(30-10-11)20(29)25-15-5-3-12(21)8-14(15)19(28)26-17-6-4-13(22)9-24-17/h3-10,23H,1-2H3,(H,25,29)(H,24,26,28)/b23-18-.
What are the key properties of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide has a molecular weight of 462.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide is sourced from PubChem (CID 44565787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).