[(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate

C25H29N5O4S — CID 175300697

IUPAC[(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](OC(N)=O)C4)cc(OC)c3n2C)cc2c(C)csc21
InChIInChI=1S/C25H29N5O4S/c1-5-30-19(11-17-14(2)13-35-24(17)30)22-27-18-9-15(10-20(33-4)21(18)28(22)3)23(31)29-8-6-7-16(12-29)34-25(26)32/h9-11,13,16H,5-8,12H2,1-4H3,(H2,26,32)/t16-/m1/s1
InChIKeyMDEOUYOAFDYXPR-MRXNPFEDSA-N
MW495.61 g/mol
LogP4.29
Rot. Bonds5

About [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate

[(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate (PubChem CID 175300697) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
PubChem CID175300697
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name[(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](OC(N)=O)C4)cc(OC)c3n2C)cc2c(C)csc21
InChIInChI=1S/C25H29N5O4S/c1-5-30-19(11-17-14(2)13-35-24(17)30)22-27-18-9-15(10-20(33-4)21(18)28(22)3)23(31)29-8-6-7-16(12-29)34-25(26)32/h9-11,13,16H,5-8,12H2,1-4H3,(H2,26,32)/t16-/m1/s1
InChIKeyMDEOUYOAFDYXPR-MRXNPFEDSA-N
XLogP4.29
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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[(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
[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
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[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
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[1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351494
[(3R)-1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
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(3-aminoazepan-1-yl)-[2-(6-ethylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 155433370
[1-[2-(6-ethyl-2-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
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[(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175105588
[1-[2-(1-ethyl-5-fluoroindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
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(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate (CID 175300697) is [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](OC(N)=O)C4)cc(OC)c3n2C)cc2c(C)csc21.
What is the InChIKey of [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The InChIKey is MDEOUYOAFDYXPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-5-30-19(11-17-14(2)13-35-24(17)30)22-27-18-9-15(10-20(33-4)21(18)28(22)3)23(31)29-8-6-7-16(12-29)34-25(26)32/h9-11,13,16H,5-8,12H2,1-4H3,(H2,26,32)/t16-/m1/s1.
What are the key properties of [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
[(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate has a molecular weight of 495.61 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(6-ethyl-3-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175300697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).