5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid

C13H16F2N2O3S — CID 134608513

IUPAC5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(C(F)F)c1CN[C@H]1CCCCNC1=O
InChIInChI=1S/C13H16F2N2O3S/c14-11(15)10-7(8(6-21-10)13(19)20)5-17-9-3-1-2-4-16-12(9)18/h6,9,11,17H,1-5H2,(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyRXEABZZFMWZQGI-VIFPVBQESA-N
MW318.35 g/mol
LogP2.14
Rot. Bonds5

About 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid

5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid (PubChem CID 134608513) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid
PubChem CID134608513
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(C(F)F)c1CN[C@H]1CCCCNC1=O
InChIInChI=1S/C13H16F2N2O3S/c14-11(15)10-7(8(6-21-10)13(19)20)5-17-9-3-1-2-4-16-12(9)18/h6,9,11,17H,1-5H2,(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyRXEABZZFMWZQGI-VIFPVBQESA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid (CID 134608513) is 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(C(F)F)c1CN[C@H]1CCCCNC1=O.
What is the InChIKey of 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is RXEABZZFMWZQGI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c14-11(15)10-7(8(6-21-10)13(19)20)5-17-9-3-1-2-4-16-12(9)18/h6,9,11,17H,1-5H2,(H,16,18)(H,19,20)/t9-/m0/s1.
What are the key properties of 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid?
5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 134608513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).