methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

C37H37ClN2O3S — CID 164582773

About methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164582773) has the molecular formula C37H37ClN2O3S and a molecular weight of 625.23 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• PubChem CID: 164582773
• Molecular Formula: C37H37ClN2O3S
• Molecular Weight: 625.23 g/mol
• Exact Mass: 624.22
• IUPAC Name: methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• SMILES: CCCC#C[C@@H](COc1ccnc2ccsc12)CC1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)OC)CC2
• InChI: InChI=1S/C37H37ClN2O3S/c1-3-4-5-9-26(25-43-33-14-20-39-32-15-21-44-34(32)33)22-28-23-27-10-6-7-13-31(27)36(28)16-18-37(19-17-36,35(41)42-2)40-30-12-8-11-29(38)24-30/h6-8,10-15,20-21,23-24,26,40H,3-4,16-19,22,25H2,1-2H3/t26-,36?,37?/m1/s1
• InChIKey: GVXLQAJNDPPKLG-FAYIDJLQSA-N
• XLogP: 9.07
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.23
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The IUPAC name of methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164582773) is methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

What is the SMILES notation for methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The canonical SMILES for methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is CCCC#C[C@@H](COc1ccnc2ccsc12)CC1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)OC)CC2.

What is the InChIKey of methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The InChIKey is GVXLQAJNDPPKLG-FAYIDJLQSA-N. The full InChI is InChI=1S/C37H37ClN2O3S/c1-3-4-5-9-26(25-43-33-14-20-39-32-15-21-44-34(32)33)22-28-23-27-10-6-7-13-31(27)36(28)16-18-37(19-17-36,35(41)42-2)40-30-12-8-11-29(38)24-30/h6-8,10-15,20-21,23-24,26,40H,3-4,16-19,22,25H2,1-2H3/t26-,36?,37?/m1/s1.

What are the key properties of methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 625.23 g/mol, XLogP of 9.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164582773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).