2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid

C17H19N3O5S — CID 68664773

IUPAC2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid
SMILESNC(=O)OC1(CC(=O)O)CCN(C(=O)c2c(N)sc3ccccc23)CC1
InChIInChI=1S/C17H19N3O5S/c18-14-13(10-3-1-2-4-11(10)26-14)15(23)20-7-5-17(6-8-20,9-12(21)22)25-16(19)24/h1-4H,5-9,18H2,(H2,19,24)(H,21,22)
InChIKeyLISWGMOZOIFJCI-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.03
Rot. Bonds4

About 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid

2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid (PubChem CID 68664773) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid
PubChem CID68664773
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid
SMILESNC(=O)OC1(CC(=O)O)CCN(C(=O)c2c(N)sc3ccccc23)CC1
InChIInChI=1S/C17H19N3O5S/c18-14-13(10-3-1-2-4-11(10)26-14)15(23)20-7-5-17(6-8-20,9-12(21)22)25-16(19)24/h1-4H,5-9,18H2,(H2,19,24)(H,21,22)
InChIKeyLISWGMOZOIFJCI-UHFFFAOYSA-N
XLogP2.03
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid (CID 68664773) is 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid is NC(=O)OC1(CC(=O)O)CCN(C(=O)c2c(N)sc3ccccc23)CC1.
What is the InChIKey of 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid?
The InChIKey is LISWGMOZOIFJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c18-14-13(10-3-1-2-4-11(10)26-14)15(23)20-7-5-17(6-8-20,9-12(21)22)25-16(19)24/h1-4H,5-9,18H2,(H2,19,24)(H,21,22).
What are the key properties of 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid?
2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid has a molecular weight of 377.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 68664773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).