2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione

C30H20N2O2S — CID 166678157

About 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione

2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione (PubChem CID 166678157) has the molecular formula C30H20N2O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione
• PubChem CID: 166678157
• Molecular Formula: C30H20N2O2S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.12
• IUPAC Name: 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione
• SMILES: CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2N2c3ccccc3N=Cc3cccc1c32
• InChI: InChI=1S/C30H20N2O2S/c1-30(2)22-11-7-8-17-16-31-24-12-5-6-13-25(24)32(26(17)22)29-23(30)15-18(35-29)14-21-27(33)19-9-3-4-10-20(19)28(21)34/h3-16H,1-2H3
• InChIKey: NKLTXULIOILANZ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 49.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione?

The IUPAC name of 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione (CID 166678157) is 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione?

The canonical SMILES for 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione is CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2N2c3ccccc3N=Cc3cccc1c32.

What is the InChIKey of 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione?

The InChIKey is NKLTXULIOILANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O2S/c1-30(2)22-11-7-8-17-16-31-24-12-5-6-13-25(24)32(26(17)22)29-23(30)15-18(35-29)14-21-27(33)19-9-3-4-10-20(19)28(21)34/h3-16H,1-2H3.

What are the key properties of 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione?

2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione has a molecular weight of 472.57 g/mol, XLogP of 7.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7,7-dimethyl-3-thia-1,14-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-2(6),4,8,10,12(21),13,15,17,19-nonaen-4-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 166678157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).