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

C24H15N3O4S3 — CID 89448600

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

1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448600) has the molecular formula C24H15N3O4S3 and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 89448600
• Molecular Formula: C24H15N3O4S3
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.02
• IUPAC Name: 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: N#Cc1snc(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)c1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H15N3O4S3/c25-12-18-20(26-23(30)31-13-14-4-2-1-3-5-14)17(27-34-18)7-6-16-10-15-11-19(33-21(15)32-16)24(8-9-24)22(28)29/h1-5,10-11H,8-9,13H2,(H,26,30)(H,28,29)
• InChIKey: LVEAGUITIRQRRY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 89448600) is 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is N#Cc1snc(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)c1NC(=O)OCc1ccccc1.

What is the InChIKey of 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is LVEAGUITIRQRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O4S3/c25-12-18-20(26-23(30)31-13-14-4-2-1-3-5-14)17(27-34-18)7-6-16-10-15-11-19(33-21(15)32-16)24(8-9-24)22(28)29/h1-5,10-11H,8-9,13H2,(H,26,30)(H,28,29).

What are the key properties of 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 505.60 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-cyano-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).