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2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide

C20H19FN4O2S — CID 68711421

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccc(CNCc3cccc(F)c3)cc2)cc1C(N)=O
InChIInChI=1S/C20H19FN4O2S/c21-15-3-1-2-13(8-15)11-24-10-12-4-6-14(7-5-12)17-9-16(18(22)26)19(28-17)25-20(23)27/h1-9,24H,10-11H2,(H2,22,26)(H3,23,25,27)
InChIKeyZXULRPGKKOMHRN-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.43
Rot. Bonds7

About 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide (PubChem CID 68711421) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
PubChem CID68711421
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccc(CNCc3cccc(F)c3)cc2)cc1C(N)=O
InChIInChI=1S/C20H19FN4O2S/c21-15-3-1-2-13(8-15)11-24-10-12-4-6-14(7-5-12)17-9-16(18(22)26)19(28-17)25-20(23)27/h1-9,24H,10-11H2,(H2,22,26)(H3,23,25,27)
InChIKeyZXULRPGKKOMHRN-UHFFFAOYSA-N
XLogP3.43
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide (CID 68711421) is 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide is NC(=O)Nc1sc(-c2ccc(CNCc3cccc(F)c3)cc2)cc1C(N)=O.
What is the InChIKey of 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide?
The InChIKey is ZXULRPGKKOMHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-15-3-1-2-13(8-15)11-24-10-12-4-6-14(7-5-12)17-9-16(18(22)26)19(28-17)25-20(23)27/h1-9,24H,10-11H2,(H2,22,26)(H3,23,25,27).
What are the key properties of 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 68711421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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