1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol

C27H18ClN7OS — CID 58824269

IUPAC1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1C(O)(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)c1cc2ccccc2s1
InChIInChI=1S/C27H18ClN7OS/c1-34-15-29-14-23(34)27(36,24-12-16-5-2-3-8-22(16)37-24)18-9-10-21-20(13-18)25(17-6-4-7-19(28)11-17)30-26-31-32-33-35(21)26/h2-15,36H,1H3
InChIKeyITYBFJINCVLCBM-UHFFFAOYSA-N
MW524.01 g/mol
LogP5.23
Rot. Bonds4

About 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol

1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol (PubChem CID 58824269) has the molecular formula C27H18ClN7OS and a molecular weight of 524.01 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol
PubChem CID58824269
Molecular FormulaC27H18ClN7OS
Molecular Weight524.01 g/mol
Exact Mass523.10
IUPAC Name1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1C(O)(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)c1cc2ccccc2s1
InChIInChI=1S/C27H18ClN7OS/c1-34-15-29-14-23(34)27(36,24-12-16-5-2-3-8-22(16)37-24)18-9-10-21-20(13-18)25(17-6-4-7-19(28)11-17)30-26-31-32-33-35(21)26/h2-15,36H,1H3
InChIKeyITYBFJINCVLCBM-UHFFFAOYSA-N
XLogP5.23
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol (CID 58824269) is 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol is Cn1cncc1C(O)(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is ITYBFJINCVLCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN7OS/c1-34-15-29-14-23(34)27(36,24-12-16-5-2-3-8-22(16)37-24)18-9-10-21-20(13-18)25(17-6-4-7-19(28)11-17)30-26-31-32-33-35(21)26/h2-15,36H,1H3.
What are the key properties of 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol?
1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 524.01 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 58824269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).