N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide

C20H15N5O3S — CID 25137999

IUPACN-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccn3)c2)cc1C(N)=O
InChIInChI=1S/C20H15N5O3S/c21-17(26)15-11-14(29-19(15)25-20(22)28)8-7-12-4-3-5-13(10-12)24-18(27)16-6-1-2-9-23-16/h1-6,9-11H,(H2,21,26)(H,24,27)(H3,22,25,28)
InChIKeyOBMAFOVCJHLSJS-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.38
Rot. Bonds4

About N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide

N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide (PubChem CID 25137999) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide
PubChem CID25137999
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC NameN-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccn3)c2)cc1C(N)=O
InChIInChI=1S/C20H15N5O3S/c21-17(26)15-11-14(29-19(15)25-20(22)28)8-7-12-4-3-5-13(10-12)24-18(27)16-6-1-2-9-23-16/h1-6,9-11H,(H2,21,26)(H,24,27)(H3,22,25,28)
InChIKeyOBMAFOVCJHLSJS-UHFFFAOYSA-N
XLogP2.38
TPSA140.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide (CID 25137999) is N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide is NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccn3)c2)cc1C(N)=O.
What is the InChIKey of N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide?
The InChIKey is OBMAFOVCJHLSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c21-17(26)15-11-14(29-19(15)25-20(22)28)8-7-12-4-3-5-13(10-12)24-18(27)16-6-1-2-9-23-16/h1-6,9-11H,(H2,21,26)(H,24,27)(H3,22,25,28).
What are the key properties of N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide?
N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide has a molecular weight of 405.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 25137999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).