1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate

C26H23ClN2O4S3 — CID 144533192

IUPAC1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate
SMILESCNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)nsc1Cl.Cc1ccccc1C(C)OC=O
InChIInChI=1S/C16H11ClN2O2S3.C10H12O2/c1-18-12-10(19-24-13(12)17)3-2-9-6-8-7-11(23-14(8)22-9)16(4-5-16)15(20)21;1-8-5-3-4-6-10(8)9(2)12-7-11/h6-7,18H,4-5H2,1H3,(H,20,21);3-7,9H,1-2H3
InChIKeyQLVRWRBJYUSLDT-UHFFFAOYSA-N
MW559.13 g/mol
LogP6.86
Rot. Bonds6

About 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate

1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate (PubChem CID 144533192) has the molecular formula C26H23ClN2O4S3 and a molecular weight of 559.13 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate
PubChem CID144533192
Molecular FormulaC26H23ClN2O4S3
Molecular Weight559.13 g/mol
Exact Mass558.05
IUPAC Name1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate
SMILESCNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)nsc1Cl.Cc1ccccc1C(C)OC=O
InChIInChI=1S/C16H11ClN2O2S3.C10H12O2/c1-18-12-10(19-24-13(12)17)3-2-9-6-8-7-11(23-14(8)22-9)16(4-5-16)15(20)21;1-8-5-3-4-6-10(8)9(2)12-7-11/h6-7,18H,4-5H2,1H3,(H,20,21);3-7,9H,1-2H3
InChIKeyQLVRWRBJYUSLDT-UHFFFAOYSA-N
XLogP6.86
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.13
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate?
The IUPAC name of 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate (CID 144533192) is 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate.
What is the SMILES notation for 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate?
The canonical SMILES for 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate is CNc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)nsc1Cl.Cc1ccccc1C(C)OC=O.
What is the InChIKey of 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate?
The InChIKey is QLVRWRBJYUSLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2S3.C10H12O2/c1-18-12-10(19-24-13(12)17)3-2-9-6-8-7-11(23-14(8)22-9)16(4-5-16)15(20)21;1-8-5-3-4-6-10(8)9(2)12-7-11/h6-7,18H,4-5H2,1H3,(H,20,21);3-7,9H,1-2H3.
What are the key properties of 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate?
1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate has a molecular weight of 559.13 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-4-(methylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid;1-(2-methylphenyl)ethyl formate is sourced from PubChem (CID 144533192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).