2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid

C20H29NO4S — CID 120548519

IUPAC2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCC(C)(C)C1CCc2sc(C(=O)NC(C(=O)O)C3CCCOC3)cc2C1
InChIInChI=1S/C20H29NO4S/c1-20(2,3)14-6-7-15-13(9-14)10-16(26-15)18(22)21-17(19(23)24)12-5-4-8-25-11-12/h10,12,14,17H,4-9,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyYPXOSFSBLZYVEW-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.51
Rot. Bonds4

About 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid

2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548519) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548519
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCC(C)(C)C1CCc2sc(C(=O)NC(C(=O)O)C3CCCOC3)cc2C1
InChIInChI=1S/C20H29NO4S/c1-20(2,3)14-6-7-15-13(9-14)10-16(26-15)18(22)21-17(19(23)24)12-5-4-8-25-11-12/h10,12,14,17H,4-9,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyYPXOSFSBLZYVEW-UHFFFAOYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid (CID 120548519) is 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid is CC(C)(C)C1CCc2sc(C(=O)NC(C(=O)O)C3CCCOC3)cc2C1.
What is the InChIKey of 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is YPXOSFSBLZYVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-20(2,3)14-6-7-15-13(9-14)10-16(26-15)18(22)21-17(19(23)24)12-5-4-8-25-11-12/h10,12,14,17H,4-9,11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 379.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).