N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide

C22H24N3O3S+ — CID 9171913

IUPACN-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H23N3O3S/c26-21(23-15-18(19-5-3-13-28-19)25-11-1-2-12-25)16-7-9-17(10-8-16)24-22(27)20-6-4-14-29-20/h3-10,13-14,18H,1-2,11-12,15H2,(H,23,26)(H,24,27)/p+1/t18-/m0/s1
InChIKeyGFKWEQGPGWYPAU-SFHVURJKSA-O
MW410.52 g/mol
LogP2.74
Rot. Bonds7

About N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 9171913) has the molecular formula C22H24N3O3S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID9171913
Molecular FormulaC22H24N3O3S+
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC NameN-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H23N3O3S/c26-21(23-15-18(19-5-3-13-28-19)25-11-1-2-12-25)16-7-9-17(10-8-16)24-22(27)20-6-4-14-29-20/h3-10,13-14,18H,1-2,11-12,15H2,(H,23,26)(H,24,27)/p+1/t18-/m0/s1
InChIKeyGFKWEQGPGWYPAU-SFHVURJKSA-O
XLogP2.74
TPSA75.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-4-methylsulfonylbenzamide
CID 2481597
N-[2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062754
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9266520
4-(dimethylsulfamoyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 7719508
4-(difluoromethylsulfonyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 8501820
N-[2-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 2565002
1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
CID 9318401
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 7163050
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7972668
4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 7780349
N-[4-[[(2R)-3-methyl-2-morpholin-4-ylbutyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 25473941

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 9171913) is N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide is O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is GFKWEQGPGWYPAU-SFHVURJKSA-O. The full InChI is InChI=1S/C22H23N3O3S/c26-21(23-15-18(19-5-3-13-28-19)25-11-1-2-12-25)16-7-9-17(10-8-16)24-22(27)20-6-4-14-29-20/h3-10,13-14,18H,1-2,11-12,15H2,(H,23,26)(H,24,27)/p+1/t18-/m0/s1.
What are the key properties of N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 9171913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).