N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide

C20H18ClN5O2S — CID 18728144

IUPACN-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C20H18ClN5O2S/c1-26(2)18(22)12-3-5-13(6-4-12)19(27)24-15-9-10-29-17(15)20(28)25-16-8-7-14(21)11-23-16/h3-11,22H,1-2H3,(H,24,27)(H,23,25,28)/b22-18-
InChIKeyNTATYANFBIDWNW-PYCFMQQDSA-N
MW427.92 g/mol
LogP4.19
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide

N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 18728144) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
PubChem CID18728144
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C20H18ClN5O2S/c1-26(2)18(22)12-3-5-13(6-4-12)19(27)24-15-9-10-29-17(15)20(28)25-16-8-7-14(21)11-23-16/h3-11,22H,1-2H3,(H,24,27)(H,23,25,28)/b22-18-
InChIKeyNTATYANFBIDWNW-PYCFMQQDSA-N
XLogP4.19
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.19
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-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 18728144) is N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?
The InChIKey is NTATYANFBIDWNW-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-26(2)18(22)12-3-5-13(6-4-12)19(27)24-15-9-10-29-17(15)20(28)25-16-8-7-14(21)11-23-16/h3-11,22H,1-2H3,(H,24,27)(H,23,25,28)/b22-18-.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 427.92 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 18728144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).