2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid

C42H35N3O5S4Si — CID 158367408

About 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid

2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid (PubChem CID 158367408) has the molecular formula C42H35N3O5S4Si and a molecular weight of 818.11 g/mol. Its IUPAC name is 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid
• PubChem CID: 158367408
• Molecular Formula: C42H35N3O5S4Si
• Molecular Weight: 818.11 g/mol
• Exact Mass: 817.12
• IUPAC Name: 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid
• SMILES: CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc5[Si]6(C)C)s4)s3)ccc21
• InChI: InChI=1S/C42H35N3O5S4Si/c1-6-45-29-10-8-7-9-27(29)28-16-24(11-12-30(28)45)31-13-22(2)38(52-31)32-14-23(3)39(53-32)33-18-35-41(54-33)40-34(55(35,4)5)17-26(51-40)15-25(19-43)42(50)44(20-36(46)47)21-37(48)49/h7-18H,6,20-21H2,1-5H3,(H,46,47)(H,48,49)/b25-15+
• InChIKey: CUCISNPQSJEAAC-MFKUBSTISA-N
• XLogP: 9.39
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.11
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid (CID 158367408) is 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid is CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)N(CC(=O)O)CC(=O)O)cc5[Si]6(C)C)s4)s3)ccc21.

What is the InChIKey of 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid?

The InChIKey is CUCISNPQSJEAAC-MFKUBSTISA-N. The full InChI is InChI=1S/C42H35N3O5S4Si/c1-6-45-29-10-8-7-9-27(29)28-16-24(11-12-30(28)45)31-13-22(2)38(52-31)32-14-23(3)39(53-32)33-18-35-41(54-33)40-34(55(35,4)5)17-26(51-40)15-25(19-43)42(50)44(20-36(46)47)21-37(48)49/h7-18H,6,20-21H2,1-5H3,(H,46,47)(H,48,49)/b25-15+.

What are the key properties of 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid?

2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid has a molecular weight of 818.11 g/mol, XLogP of 9.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 158367408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).