4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid

C16H23NO3S — CID 66253877

IUPAC4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid
SMILESCCCN(C1CCCc2sccc21)C1COCC1C(=O)O
InChIInChI=1S/C16H23NO3S/c1-2-7-17(14-10-20-9-12(14)16(18)19)13-4-3-5-15-11(13)6-8-21-15/h6,8,12-14H,2-5,7,9-10H2,1H3,(H,18,19)
InChIKeyIPIIDQPZXCTDDV-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.94
Rot. Bonds5

About 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid

4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid (PubChem CID 66253877) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid
PubChem CID66253877
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid
SMILESCCCN(C1CCCc2sccc21)C1COCC1C(=O)O
InChIInChI=1S/C16H23NO3S/c1-2-7-17(14-10-20-9-12(14)16(18)19)13-4-3-5-15-11(13)6-8-21-15/h6,8,12-14H,2-5,7,9-10H2,1H3,(H,18,19)
InChIKeyIPIIDQPZXCTDDV-UHFFFAOYSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylcyclohexyl)-propylamino]oxolane-3-carboxylic acid
CID 66252128
3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid
CID 65063004
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid
CID 66251366
4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid
CID 66253020
4-[(4-methylbenzoyl)-propylamino]oxolane-3-carboxylic acid
CID 66254149
4-[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]oxolane-3-carboxylic acid
CID 107530385
4-[1-azabicyclo[3.2.1]octan-4-yl(propyl)amino]oxolane-3-carboxylic acid
CID 105366209
2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 65065018
4-[ethyl(thiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66247016
4-[(4-chloro-1,3-thiazol-2-yl)-propylamino]oxolane-3-carboxylic acid
CID 83152967
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259

Frequently Asked Questions

What is the IUPAC name of 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid (CID 66253877) is 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid is CCCN(C1CCCc2sccc21)C1COCC1C(=O)O.
What is the InChIKey of 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is IPIIDQPZXCTDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-7-17(14-10-20-9-12(14)16(18)19)13-4-3-5-15-11(13)6-8-21-15/h6,8,12-14H,2-5,7,9-10H2,1H3,(H,18,19).
What are the key properties of 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid?
4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 309.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66253877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).