4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline

C17H13ClN4O2S — CID 22693189

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline
SMILESCOc1cc2nc(Cl)nc(Sc3nc4ccccc4[nH]3)c2cc1OC
InChIInChI=1S/C17H13ClN4O2S/c1-23-13-7-9-12(8-14(13)24-2)19-16(18)22-15(9)25-17-20-10-5-3-4-6-11(10)21-17/h3-8H,1-2H3,(H,20,21)
InChIKeyHFTXNKXEEXEULQ-UHFFFAOYSA-N
MW372.84 g/mol
LogP4.33
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline

4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline (PubChem CID 22693189) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline
PubChem CID22693189
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline
SMILESCOc1cc2nc(Cl)nc(Sc3nc4ccccc4[nH]3)c2cc1OC
InChIInChI=1S/C17H13ClN4O2S/c1-23-13-7-9-12(8-14(13)24-2)19-16(18)22-15(9)25-17-20-10-5-3-4-6-11(10)21-17/h3-8H,1-2H3,(H,20,21)
InChIKeyHFTXNKXEEXEULQ-UHFFFAOYSA-N
XLogP4.33
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 102752249
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole
CID 114562998
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
2-[2-(3,4-dimethoxyphenyl)phenyl]-1H-benzimidazole
CID 168554009
CID 90466532
CID 90466532
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
2-[(6-chloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 63586553
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 7756067
2-(3,5-dimethoxynaphthalen-2-yl)-1H-benzimidazole
CID 168555188
N-benzhydryl-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693150
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline (CID 22693189) is 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline is COc1cc2nc(Cl)nc(Sc3nc4ccccc4[nH]3)c2cc1OC.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline?
The InChIKey is HFTXNKXEEXEULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-23-13-7-9-12(8-14(13)24-2)19-16(18)22-15(9)25-17-20-10-5-3-4-6-11(10)21-17/h3-8H,1-2H3,(H,20,21).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline?
4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline has a molecular weight of 372.84 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline is sourced from PubChem (CID 22693189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).