[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate

C24H22N6O4S — CID 67753426

IUPAC[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate
SMILESCCCOc1nc2c(C)sc(OC(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H22N6O4S/c1-3-12-33-23-25-19-14(2)35-22(34-24(31)32)20(19)30(23)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-26-28-29-27-21/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29)
InChIKeyCOLFVQKHDGWBRI-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.15
Rot. Bonds8

About [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate

[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate (PubChem CID 67753426) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate
PubChem CID67753426
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate
SMILESCCCOc1nc2c(C)sc(OC(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H22N6O4S/c1-3-12-33-23-25-19-14(2)35-22(34-24(31)32)20(19)30(23)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-26-28-29-27-21/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29)
InChIKeyCOLFVQKHDGWBRI-UHFFFAOYSA-N
XLogP5.15
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291936
methyl 2-methoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylate
CID 15291934
5,7-dimethyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22067356
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
6-methyl-2-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291928
propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate
CID 142633060
2-ethoxy-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15288822
6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291925
2-butyl-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-7-carboxylic acid
CID 24886966
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbaldehyde
CID 87687791
(NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine
CID 87686743

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate?
The IUPAC name of [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate (CID 67753426) is [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate?
The canonical SMILES for [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate is CCCOc1nc2c(C)sc(OC(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate?
The InChIKey is COLFVQKHDGWBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-3-12-33-23-25-19-14(2)35-22(34-24(31)32)20(19)30(23)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-26-28-29-27-21/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29).
What are the key properties of [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate?
[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate has a molecular weight of 490.55 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 67753426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).