2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid

C14H18N2O4S — CID 64605815

IUPAC2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCCNC(=O)c2cccs2)C1
InChIInChI=1S/C14H18N2O4S/c17-12(16-8-10(9-16)7-13(18)19)4-1-5-15-14(20)11-3-2-6-21-11/h2-3,6,10H,1,4-5,7-9H2,(H,15,20)(H,18,19)
InChIKeyQTMPCWHOVUQRMI-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.19
Rot. Bonds7

About 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid

2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid (PubChem CID 64605815) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid
PubChem CID64605815
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCCNC(=O)c2cccs2)C1
InChIInChI=1S/C14H18N2O4S/c17-12(16-8-10(9-16)7-13(18)19)4-1-5-15-14(20)11-3-2-6-21-11/h2-3,6,10H,1,4-5,7-9H2,(H,15,20)(H,18,19)
InChIKeyQTMPCWHOVUQRMI-UHFFFAOYSA-N
XLogP1.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 115775139
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[4-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 55826913
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 43422304
N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide
CID 62047445
N-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 62916407
2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
CID 43171140
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 119647570
N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 97012914
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 51180610
N-[4-(cyclopropylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180198
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid (CID 64605815) is 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)CCCNC(=O)c2cccs2)C1.
What is the InChIKey of 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid?
The InChIKey is QTMPCWHOVUQRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-12(16-8-10(9-16)7-13(18)19)4-1-5-15-14(20)11-3-2-6-21-11/h2-3,6,10H,1,4-5,7-9H2,(H,15,20)(H,18,19).
What are the key properties of 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid?
2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid has a molecular weight of 310.37 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64605815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).