N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide

C19H23N3O4S3 — CID 55579164

IUPACN-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)CSc2ccc(C(=O)N3CCCC3)cn2)s1
InChIInChI=1S/C19H23N3O4S3/c1-29(25,26)21-9-8-15-5-6-17(28-15)16(23)13-27-18-7-4-14(12-20-18)19(24)22-10-2-3-11-22/h4-7,12,21H,2-3,8-11,13H2,1H3
InChIKeyKTFMEYPQKZBNJJ-UHFFFAOYSA-N
MW453.61 g/mol
LogP2.45
Rot. Bonds9

About N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 55579164) has the molecular formula C19H23N3O4S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID55579164
Molecular FormulaC19H23N3O4S3
Molecular Weight453.61 g/mol
Exact Mass453.09
IUPAC NameN-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)CSc2ccc(C(=O)N3CCCC3)cn2)s1
InChIInChI=1S/C19H23N3O4S3/c1-29(25,26)21-9-8-15-5-6-17(28-15)16(23)13-27-18-7-4-14(12-20-18)19(24)22-10-2-3-11-22/h4-7,12,21H,2-3,8-11,13H2,1H3
InChIKeyKTFMEYPQKZBNJJ-UHFFFAOYSA-N
XLogP2.45
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 55579164) is N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCc1ccc(C(=O)CSc2ccc(C(=O)N3CCCC3)cn2)s1.
What is the InChIKey of N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is KTFMEYPQKZBNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S3/c1-29(25,26)21-9-8-15-5-6-17(28-15)16(23)13-27-18-7-4-14(12-20-18)19(24)22-10-2-3-11-22/h4-7,12,21H,2-3,8-11,13H2,1H3.
What are the key properties of N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 453.61 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 55579164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).