(3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C24H29N5O2S — CID 155433370

IUPAC(3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4CCCCC(N)C4)cc(OC)c3n2C)cc2ccsc21
InChIInChI=1S/C24H29N5O2S/c1-4-29-19(12-15-8-10-32-24(15)29)22-26-18-11-16(13-20(31-3)21(18)27(22)2)23(30)28-9-6-5-7-17(25)14-28/h8,10-13,17H,4-7,9,14,25H2,1-3H3
InChIKeyZZEDNMCPVNOLLP-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.24
Rot. Bonds4

About (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone

(3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 155433370) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID155433370
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name(3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4CCCCC(N)C4)cc(OC)c3n2C)cc2ccsc21
InChIInChI=1S/C24H29N5O2S/c1-4-29-19(12-15-8-10-32-24(15)29)22-26-18-11-16(13-20(31-3)21(18)27(22)2)23(30)28-9-6-5-7-17(25)14-28/h8,10-13,17H,4-7,9,14,25H2,1-3H3
InChIKeyZZEDNMCPVNOLLP-UHFFFAOYSA-N
XLogP4.24
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-aminopiperidin-1-yl)-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 175107239
(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
[(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175300677
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
[1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 155433372
(5-amino-3,6-dihydro-2H-pyridin-1-yl)-[2-[6-(cyclobutylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 155454900
tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 175104821
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(3-methoxypropyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122703123
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230157
(3-aminopiperidin-1-yl)-[2-[1-(2,2-dimethylpropyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158974
(3-aminopiperidin-1-yl)-[7-methoxy-1-methyl-2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazol-5-yl]methanone
CID 118158930

Frequently Asked Questions

What is the IUPAC name of (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 155433370) is (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4CCCCC(N)C4)cc(OC)c3n2C)cc2ccsc21.
What is the InChIKey of (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is ZZEDNMCPVNOLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-4-29-19(12-15-8-10-32-24(15)29)22-26-18-11-16(13-20(31-3)21(18)27(22)2)23(30)28-9-6-5-7-17(25)14-28/h8,10-13,17H,4-7,9,14,25H2,1-3H3.
What are the key properties of (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
(3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 451.60 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 155433370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).