N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide

C18H19N3O4S2 — CID 89238337

IUPACN-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(-c4ccccn4)s3)CC2O1
InChIInChI=1S/C18H19N3O4S2/c1-2-16(22)20-17-9-12-10-21(11-14(12)25-17)27(23,24)18-7-6-15(26-18)13-5-3-4-8-19-13/h2-8,12,14,17H,1,9-11H2,(H,20,22)
InChIKeyACQKYPCKMWXWJO-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.85
Rot. Bonds5

About N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide

N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide (PubChem CID 89238337) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
PubChem CID89238337
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(-c4ccccn4)s3)CC2O1
InChIInChI=1S/C18H19N3O4S2/c1-2-16(22)20-17-9-12-10-21(11-14(12)25-17)27(23,24)18-7-6-15(26-18)13-5-3-4-8-19-13/h2-8,12,14,17H,1,9-11H2,(H,20,22)
InChIKeyACQKYPCKMWXWJO-UHFFFAOYSA-N
XLogP1.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide (CID 89238337) is N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(-c4ccccn4)s3)CC2O1.
What is the InChIKey of N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide?
The InChIKey is ACQKYPCKMWXWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-2-16(22)20-17-9-12-10-21(11-14(12)25-17)27(23,24)18-7-6-15(26-18)13-5-3-4-8-19-13/h2-8,12,14,17H,1,9-11H2,(H,20,22).
What are the key properties of N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide?
N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 89238337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).