5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid

C24H25N3O3S — CID 156907319

IUPAC5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)O)s2)c1
InChIInChI=1S/C24H25N3O3S/c1-14-6-7-18(27-19-12-25-13-19)11-20(14)23(28)26-15(2)16-4-3-5-17(10-16)21-8-9-22(31-21)24(29)30/h3-11,15,19,25,27H,12-13H2,1-2H3,(H,26,28)(H,29,30)/t15-/m1/s1
InChIKeyIQVFCZXMGASAGI-OAHLLOKOSA-N
MW435.55 g/mol
LogP4.30
Rot. Bonds7

About 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid

5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 156907319) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
PubChem CID156907319
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)O)s2)c1
InChIInChI=1S/C24H25N3O3S/c1-14-6-7-18(27-19-12-25-13-19)11-20(14)23(28)26-15(2)16-4-3-5-17(10-16)21-8-9-22(31-21)24(29)30/h3-11,15,19,25,27H,12-13H2,1-2H3,(H,26,28)(H,29,30)/t15-/m1/s1
InChIKeyIQVFCZXMGASAGI-OAHLLOKOSA-N
XLogP4.30
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237526
5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171586294
5-(azetidin-3-ylamino)-N-[1-[3-(1-benzothiophen-2-yl)phenyl]ethyl]-2-methylbenzamide
CID 174237510
5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1S,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 156907334
5-(azetidin-3-ylamino)-2-methyl-N-[1-[3-[5-(2-methylpropyl)thiophen-2-yl]phenyl]ethyl]benzamide;hexan-3-ol
CID 178174352
3-[3-[[(1R)-1-[3-(5-formylthiophen-2-yl)phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylic acid
CID 174234531
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide
CID 171503077
1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
CID 164866060
[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl] (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
CID 164866092
5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 174238369
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-yloxy)-2-methylbenzamide
CID 164866124
1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
CID 164866100

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid (CID 156907319) is 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is IQVFCZXMGASAGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-14-6-7-18(27-19-12-25-13-19)11-20(14)23(28)26-15(2)16-4-3-5-17(10-16)21-8-9-22(31-21)24(29)30/h3-11,15,19,25,27H,12-13H2,1-2H3,(H,26,28)(H,29,30)/t15-/m1/s1.
What are the key properties of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?
5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 435.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156907319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).