2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid

C20H23NO3S — CID 67167623

IUPAC2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
SMILESCC(C)NCC/C=C1\c2cc(CC(=O)O)ccc2OCc2ccsc21
InChIInChI=1S/C20H23NO3S/c1-13(2)21-8-3-4-16-17-10-14(11-19(22)23)5-6-18(17)24-12-15-7-9-25-20(15)16/h4-7,9-10,13,21H,3,8,11-12H2,1-2H3,(H,22,23)/b16-4+
InChIKeyBOQJWTIKHXKJCS-AYSLTRBKSA-N
MW357.48 g/mol
LogP4.09
Rot. Bonds6

About 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid

2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid (PubChem CID 67167623) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
PubChem CID67167623
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
SMILESCC(C)NCC/C=C1\c2cc(CC(=O)O)ccc2OCc2ccsc21
InChIInChI=1S/C20H23NO3S/c1-13(2)21-8-3-4-16-17-10-14(11-19(22)23)5-6-18(17)24-12-15-7-9-25-20(15)16/h4-7,9-10,13,21H,3,8,11-12H2,1-2H3,(H,22,23)/b16-4+
InChIKeyBOQJWTIKHXKJCS-AYSLTRBKSA-N
XLogP4.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.09
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

2-[8-fluoro-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-2-yl]acetic acid
CID 68488285
4-[4-[4-(Propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-2-carboxylic acid
CID 11156644
5-[4-[4-(Propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid
CID 11226162
2-[10-[2-(Benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid
CID 14797395
Methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate
CID 15125204
Methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate
CID 15125258
acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine
CID 18926297
8-(4-hydroxybutyl)-10H-thieno[2,3-c][1]benzoxepin-4-one
CID 20253993
8-(5-hydroxypentan-2-yl)-10H-thieno[2,3-c][1]benzoxepin-4-one
CID 20254001
3-[3-[4-(2-Thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid
CID 23121692
2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-2-yl]acetic acid
CID 44181046
{4-[1-(4-Oxopentyl)piperidin-4-ylidene]-4,10-dihydro-9-oxa-3-thiabenzo[f]azulen-6-yl}acetic acid
CID 44195252

Frequently Asked Questions

What is the IUPAC name of 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The IUPAC name of 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid (CID 67167623) is 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid.
What is the SMILES notation for 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The canonical SMILES for 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid is CC(C)NCC/C=C1\c2cc(CC(=O)O)ccc2OCc2ccsc21.
What is the InChIKey of 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The InChIKey is BOQJWTIKHXKJCS-AYSLTRBKSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13(2)21-8-3-4-16-17-10-14(11-19(22)23)5-6-18(17)24-12-15-7-9-25-20(15)16/h4-7,9-10,13,21H,3,8,11-12H2,1-2H3,(H,22,23)/b16-4+.
What are the key properties of 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid has a molecular weight of 357.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid is sourced from PubChem (CID 67167623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).