(E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one

C16H22N2OS — CID 170149787

IUPAC(E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCc1cc2c(s1)CN(C(=O)/C=C/CN1CCCC1)CC2
InChIInChI=1S/C16H22N2OS/c1-13-11-14-6-10-18(12-15(14)20-13)16(19)5-4-9-17-7-2-3-8-17/h4-5,11H,2-3,6-10,12H2,1H3/b5-4+
InChIKeySBSAUGRUKTWQSC-SNAWJCMRSA-N
MW290.43 g/mol
LogP2.59
Rot. Bonds3

About (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 170149787) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID170149787
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCc1cc2c(s1)CN(C(=O)/C=C/CN1CCCC1)CC2
InChIInChI=1S/C16H22N2OS/c1-13-11-14-6-10-18(12-15(14)20-13)16(19)5-4-9-17-7-2-3-8-17/h4-5,11H,2-3,6-10,12H2,1H3/b5-4+
InChIKeySBSAUGRUKTWQSC-SNAWJCMRSA-N
XLogP2.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one (CID 170149787) is (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one is Cc1cc2c(s1)CN(C(=O)/C=C/CN1CCCC1)CC2.
What is the InChIKey of (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is SBSAUGRUKTWQSC-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-13-11-14-6-10-18(12-15(14)20-13)16(19)5-4-9-17-7-2-3-8-17/h4-5,11H,2-3,6-10,12H2,1H3/b5-4+.
What are the key properties of (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 290.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 170149787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).