2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile

C32H35ClN6O3S — CID 166819360

About 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile

2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile (PubChem CID 166819360) has the molecular formula C32H35ClN6O3S and a molecular weight of 619.19 g/mol. Its IUPAC name is 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
• PubChem CID: 166819360
• Molecular Formula: C32H35ClN6O3S
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.22
• IUPAC Name: 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
• SMILES: C=CC(=O)N1CC2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2sc(Cl)cc12)C4
• InChI: InChI=1S/C32H35ClN6O3S/c1-3-29(40)38-16-22-19-41-31-30(39(22)15-20(38)9-11-34)23-10-13-37(26-7-4-8-27-24(26)14-28(33)43-27)17-25(23)35-32(31)42-18-21-6-5-12-36(21)2/h3-4,7-8,14,20-22H,1,5-6,9-10,12-13,15-19H2,2H3/t20-,21-,22?/m0/s1
• InChIKey: DNQUDFDJASSVFB-LGTSYYJHSA-N
• XLogP: 4.86
• TPSA: 85.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The IUPAC name of 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile (CID 166819360) is 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile.

What is the SMILES notation for 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The canonical SMILES for 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile is C=CC(=O)N1CC2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2sc(Cl)cc12)C4.

What is the InChIKey of 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The InChIKey is DNQUDFDJASSVFB-LGTSYYJHSA-N. The full InChI is InChI=1S/C32H35ClN6O3S/c1-3-29(40)38-16-22-19-41-31-30(39(22)15-20(38)9-11-34)23-10-13-37(26-7-4-8-27-24(26)14-28(33)43-27)17-25(23)35-32(31)42-18-21-6-5-12-36(21)2/h3-4,7-8,14,20-22H,1,5-6,9-10,12-13,15-19H2,2H3/t20-,21-,22?/m0/s1.

What are the key properties of 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile has a molecular weight of 619.19 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-15-(2-chloro-1-benzothiophen-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile is sourced from PubChem (CID 166819360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).