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

C28H20ClN7S — CID 10165020

IUPAC1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine
SMILESCn1cncc1C(N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nnnn12)c1cc2ccccc2s1
InChIInChI=1S/C28H20ClN7S/c1-35-16-31-15-25(35)28(30,26-12-18-5-2-3-8-24(18)37-26)19-9-10-23-22(13-19)21(14-27-32-33-34-36(23)27)17-6-4-7-20(29)11-17/h2-16H,30H2,1H3
InChIKeyFMRPOIFFPQXLMA-UHFFFAOYSA-N
MW522.04 g/mol
LogP5.80
Rot. Bonds4

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

1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine (PubChem CID 10165020) has the molecular formula C28H20ClN7S and a molecular weight of 522.04 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine
PubChem CID10165020
Molecular FormulaC28H20ClN7S
Molecular Weight522.04 g/mol
Exact Mass521.12
IUPAC Name1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine
SMILESCn1cncc1C(N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nnnn12)c1cc2ccccc2s1
InChIInChI=1S/C28H20ClN7S/c1-35-16-31-15-25(35)28(30,26-12-18-5-2-3-8-24(18)37-26)19-9-10-23-22(13-19)21(14-27-32-33-34-36(23)27)17-6-4-7-20(29)11-17/h2-16H,30H2,1H3
InChIKeyFMRPOIFFPQXLMA-UHFFFAOYSA-N
XLogP5.80
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.04
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine?
The IUPAC name of 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine (CID 10165020) is 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine.
What is the SMILES notation for 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine?
The canonical SMILES for 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine is Cn1cncc1C(N)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nnnn12)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine?
The InChIKey is FMRPOIFFPQXLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN7S/c1-35-16-31-15-25(35)28(30,26-12-18-5-2-3-8-24(18)37-26)19-9-10-23-22(13-19)21(14-27-32-33-34-36(23)27)17-6-4-7-20(29)11-17/h2-16H,30H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine?
1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine has a molecular weight of 522.04 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 10165020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).