1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone

C18H21N3O2S2 — CID 45192842

IUPAC1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(C2CCCN2C(=O)c2ccc[nH]2)s1)N1CCSCC1
InChIInChI=1S/C18H21N3O2S2/c22-17(13-3-1-7-19-13)21-8-2-4-14(21)15-5-6-16(25-15)18(23)20-9-11-24-12-10-20/h1,3,5-7,14,19H,2,4,8-12H2
InChIKeyBSZHSXNYGMHDOQ-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.24
Rot. Bonds3

About 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone

1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 45192842) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone
PubChem CID45192842
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(C2CCCN2C(=O)c2ccc[nH]2)s1)N1CCSCC1
InChIInChI=1S/C18H21N3O2S2/c22-17(13-3-1-7-19-13)21-8-2-4-14(21)15-5-6-16(25-15)18(23)20-9-11-24-12-10-20/h1,3,5-7,14,19H,2,4,8-12H2
InChIKeyBSZHSXNYGMHDOQ-UHFFFAOYSA-N
XLogP3.24
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone (CID 45192842) is 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc(C2CCCN2C(=O)c2ccc[nH]2)s1)N1CCSCC1.
What is the InChIKey of 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is BSZHSXNYGMHDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c22-17(13-3-1-7-19-13)21-8-2-4-14(21)15-5-6-16(25-15)18(23)20-9-11-24-12-10-20/h1,3,5-7,14,19H,2,4,8-12H2.
What are the key properties of 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone?
1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 375.52 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-yl-[2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 45192842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).