1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C25H17N3O4S3 — CID 89448690

IUPAC1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C#N)nsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1
InChIInChI=1S/C25H17N3O4S3/c1-14-4-2-3-5-15(14)13-32-24(31)27-22-17(12-26)28-35-18(22)7-6-16-10-19-20(33-16)11-21(34-19)25(8-9-25)23(29)30/h2-5,10-11H,8-9,13H2,1H3,(H,27,31)(H,29,30)
InChIKeyWPOQKCNQSIKWRR-UHFFFAOYSA-N
MW519.63 g/mol
LogP5.86
Rot. Bonds5

About 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448690) has the molecular formula C25H17N3O4S3 and a molecular weight of 519.63 g/mol. Its IUPAC name is 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
PubChem CID89448690
Molecular FormulaC25H17N3O4S3
Molecular Weight519.63 g/mol
Exact Mass519.04
IUPAC Name1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C#N)nsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1
InChIInChI=1S/C25H17N3O4S3/c1-14-4-2-3-5-15(14)13-32-24(31)27-22-17(12-26)28-35-18(22)7-6-16-10-19-20(33-16)11-21(34-19)25(8-9-25)23(29)30/h2-5,10-11H,8-9,13H2,1H3,(H,27,31)(H,29,30)
InChIKeyWPOQKCNQSIKWRR-UHFFFAOYSA-N
XLogP5.86
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 89448690) is 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C#N)nsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1.
What is the InChIKey of 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is WPOQKCNQSIKWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4S3/c1-14-4-2-3-5-15(14)13-32-24(31)27-22-17(12-26)28-35-18(22)7-6-16-10-19-20(33-16)11-21(34-19)25(8-9-25)23(29)30/h2-5,10-11H,8-9,13H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 519.63 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-cyano-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).