2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid

C30H24N4O4S2 — CID 123960416

IUPAC2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)c5ccccc45)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C30H24N4O4S2/c1-17(18-8-4-3-5-9-18)38-30(37)31-29-28(32-33-34(29)2)26-16-25-24(40-26)15-23(39-25)22-13-12-19(14-27(35)36)20-10-6-7-11-21(20)22/h3-13,15-17H,14H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyKTTGJNQXQHREIV-UHFFFAOYSA-N
MW568.68 g/mol
LogP7.52
Rot. Bonds7

About 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid

2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid (PubChem CID 123960416) has the molecular formula C30H24N4O4S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
PubChem CID123960416
Molecular FormulaC30H24N4O4S2
Molecular Weight568.68 g/mol
Exact Mass568.12
IUPAC Name2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)c5ccccc45)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C30H24N4O4S2/c1-17(18-8-4-3-5-9-18)38-30(37)31-29-28(32-33-34(29)2)26-16-25-24(40-26)15-23(39-25)22-13-12-19(14-27(35)36)20-10-6-7-11-21(20)22/h3-13,15-17H,14H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyKTTGJNQXQHREIV-UHFFFAOYSA-N
XLogP7.52
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
CID 123403741
1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298746
1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298244
1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid
CID 123639014
1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298836
1-[2-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90299126
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid
CID 90299017
2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]acetic acid
CID 90298761
2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 123416018
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate
CID 144672141

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid (CID 123960416) is 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid is CC(OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)c5ccccc45)cc3s2)nnn1C)c1ccccc1.
What is the InChIKey of 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid?
The InChIKey is KTTGJNQXQHREIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4S2/c1-17(18-8-4-3-5-9-18)38-30(37)31-29-28(32-33-34(29)2)26-16-25-24(40-26)15-23(39-25)22-13-12-19(14-27(35)36)20-10-6-7-11-21(20)22/h3-13,15-17H,14H2,1-2H3,(H,31,37)(H,35,36).
What are the key properties of 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid?
2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid has a molecular weight of 568.68 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 123960416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).