cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone

C18H26N2OS — CID 97233416

IUPACcyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CC[C@@H](N[C@@H]2CCCc3sccc32)C1
InChIInChI=1S/C18H26N2OS/c21-18(13-4-1-2-5-13)20-10-8-14(12-20)19-16-6-3-7-17-15(16)9-11-22-17/h9,11,13-14,16,19H,1-8,10,12H2/t14-,16-/m1/s1
InChIKeyKPNPBGLPBDAABH-GDBMZVCRSA-N
MW318.49 g/mol
LogP3.51
Rot. Bonds3

About cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone

cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 97233416) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID97233416
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Namecyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CC[C@@H](N[C@@H]2CCCc3sccc32)C1
InChIInChI=1S/C18H26N2OS/c21-18(13-4-1-2-5-13)20-10-8-14(12-20)19-16-6-3-7-17-15(16)9-11-22-17/h9,11,13-14,16,19H,1-8,10,12H2/t14-,16-/m1/s1
InChIKeyKPNPBGLPBDAABH-GDBMZVCRSA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone (CID 97233416) is cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone is O=C(C1CCCC1)N1CC[C@@H](N[C@@H]2CCCc3sccc32)C1.
What is the InChIKey of cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is KPNPBGLPBDAABH-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H26N2OS/c21-18(13-4-1-2-5-13)20-10-8-14(12-20)19-16-6-3-7-17-15(16)9-11-22-17/h9,11,13-14,16,19H,1-8,10,12H2/t14-,16-/m1/s1.
What are the key properties of cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone?
cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 318.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(3R)-3-[[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97233416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).