5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol

C17H16N4OS — CID 136723975

IUPAC5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2C)=C(O)CN1Cc1cccs1
InChIInChI=1S/C17H16N4OS/c1-20-13-7-3-2-6-12(13)19-17(20)15-14(22)10-21(16(15)18)9-11-5-4-8-23-11/h2-8,18,22H,9-10H2,1H3/b18-16-
InChIKeyRPYIJKCBONAJOL-VLGSPTGOSA-N
MW324.41 g/mol
LogP3.40
Rot. Bonds3

About 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol

5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol (PubChem CID 136723975) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol
PubChem CID136723975
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2C)=C(O)CN1Cc1cccs1
InChIInChI=1S/C17H16N4OS/c1-20-13-7-3-2-6-12(13)19-17(20)15-14(22)10-21(16(15)18)9-11-5-4-8-23-11/h2-8,18,22H,9-10H2,1H3/b18-16-
InChIKeyRPYIJKCBONAJOL-VLGSPTGOSA-N
XLogP3.40
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136723985
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 135529586
5-imino-1-[2-(1H-indol-3-yl)ethyl]-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136723963
1-(2,4-difluorophenyl)-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724012
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 136723717
4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol
CID 136723701
1-(5-chloro-2-methoxyphenyl)-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135527820
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724172
4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724209
1-methyl-2-thiophen-2-ylbenzimidazole
CID 931177
4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
CID 135637054

Frequently Asked Questions

What is the IUPAC name of 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol (CID 136723975) is 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3n2C)=C(O)CN1Cc1cccs1.
What is the InChIKey of 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol?
The InChIKey is RPYIJKCBONAJOL-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-20-13-7-3-2-6-12(13)19-17(20)15-14(22)10-21(16(15)18)9-11-5-4-8-23-11/h2-8,18,22H,9-10H2,1H3/b18-16-.
What are the key properties of 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol?
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol has a molecular weight of 324.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136723975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).