[3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone

C23H26N4O2S — CID 95812707

IUPAC[3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
SMILESCc1cc(C)nc(N2CC[C@H](c3c(C(=O)N4CCOCC4)sc4ccccc34)C2)n1
InChIInChI=1S/C23H26N4O2S/c1-15-13-16(2)25-23(24-15)27-8-7-17(14-27)20-18-5-3-4-6-19(18)30-21(20)22(28)26-9-11-29-12-10-26/h3-6,13,17H,7-12,14H2,1-2H3/t17-/m0/s1
InChIKeyPWCGQSUSPPLCCJ-KRWDZBQOSA-N
MW422.55 g/mol
LogP3.77
Rot. Bonds3

About [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone

[3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone (PubChem CID 95812707) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
PubChem CID95812707
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name[3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
SMILESCc1cc(C)nc(N2CC[C@H](c3c(C(=O)N4CCOCC4)sc4ccccc34)C2)n1
InChIInChI=1S/C23H26N4O2S/c1-15-13-16(2)25-23(24-15)27-8-7-17(14-27)20-18-5-3-4-6-19(18)30-21(20)22(28)26-9-11-29-12-10-26/h3-6,13,17H,7-12,14H2,1-2H3/t17-/m0/s1
InChIKeyPWCGQSUSPPLCCJ-KRWDZBQOSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone
CID 110251132
morpholin-4-yl-[3-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]-1-benzothiophen-2-yl]methanone
CID 95816295
(4-methylthiadiazol-5-yl)-[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 110251160
(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 95812755
[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-phenylmethanone
CID 110251063
(1-methylpyrazol-4-yl)-[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 110251017
morpholin-4-yl-[3-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]methanone
CID 110253769
morpholin-4-yl-[3-[(2R)-4-pyrimidin-2-ylmorpholin-2-yl]-1-benzothiophen-2-yl]methanone
CID 92619490
3-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]propanamide
CID 95812694
1-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95812486
(6-amino-3-pyridinyl)-[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 110251052
3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 95816432

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone (CID 95812707) is [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone is Cc1cc(C)nc(N2CC[C@H](c3c(C(=O)N4CCOCC4)sc4ccccc34)C2)n1.
What is the InChIKey of [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The InChIKey is PWCGQSUSPPLCCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-13-16(2)25-23(24-15)27-8-7-17(14-27)20-18-5-3-4-6-19(18)30-21(20)22(28)26-9-11-29-12-10-26/h3-6,13,17H,7-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
[3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone has a molecular weight of 422.55 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 95812707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).