1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione

C27H19ClN6O2S — CID 14851882

IUPAC1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H19ClN6O2S/c1-16-30-31-23-15-29-24(18-9-3-5-11-21(18)28)20-14-17(37-26(20)34(16)23)8-7-13-33-22-12-6-4-10-19(22)25(35)32(2)27(33)36/h3-6,9-12,14H,13,15H2,1-2H3
InChIKeyRNSNEJVQHZFMQU-UHFFFAOYSA-N
MW527.01 g/mol
LogP3.71
Rot. Bonds2

About 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione

1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione (PubChem CID 14851882) has the molecular formula C27H19ClN6O2S and a molecular weight of 527.01 g/mol. Its IUPAC name is 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione
PubChem CID14851882
Molecular FormulaC27H19ClN6O2S
Molecular Weight527.01 g/mol
Exact Mass526.10
IUPAC Name1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H19ClN6O2S/c1-16-30-31-23-15-29-24(18-9-3-5-11-21(18)28)20-14-17(37-26(20)34(16)23)8-7-13-33-22-12-6-4-10-19(22)25(35)32(2)27(33)36/h3-6,9-12,14H,13,15H2,1-2H3
InChIKeyRNSNEJVQHZFMQU-UHFFFAOYSA-N
XLogP3.71
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione?
The IUPAC name of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione (CID 14851882) is 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione.
What is the SMILES notation for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione?
The canonical SMILES for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione is Cc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione?
The InChIKey is RNSNEJVQHZFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN6O2S/c1-16-30-31-23-15-29-24(18-9-3-5-11-21(18)28)20-14-17(37-26(20)34(16)23)8-7-13-33-22-12-6-4-10-19(22)25(35)32(2)27(33)36/h3-6,9-12,14H,13,15H2,1-2H3.
What are the key properties of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione?
1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione has a molecular weight of 527.01 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-methylquinazoline-2,4-dione is sourced from PubChem (CID 14851882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).