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

C23H16N2O4S3 — CID 71266112

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

1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266112) has the molecular formula C23H16N2O4S3 and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266112
• Molecular Formula: C23H16N2O4S3
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.03
• IUPAC Name: 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1cnsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)OCc1ccccc1
• InChI: InChI=1S/C23H16N2O4S3/c26-21(27)23(8-9-23)20-11-19-18(31-20)10-15(30-19)6-7-17-16(12-24-32-17)25-22(28)29-13-14-4-2-1-3-5-14/h1-5,10-12H,8-9,13H2,(H,25,28)(H,26,27)
• InChIKey: DOVWVQNIXXDARH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71266112) is 1-[2-[2-[4-(phenylmethoxycarbonylamino)-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-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1cnsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)OCc1ccccc1.

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

The InChIKey is DOVWVQNIXXDARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S3/c26-21(27)23(8-9-23)20-11-19-18(31-20)10-15(30-19)6-7-17-16(12-24-32-17)25-22(28)29-13-14-4-2-1-3-5-14/h1-5,10-12H,8-9,13H2,(H,25,28)(H,26,27).

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

1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).