2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one

C17H17N3O3S — CID 70005997

IUPAC2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
SMILESO=C1Nc2sc(C(=O)N3CCC[C@@H]3CO)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C17H17N3O3S/c21-9-11-4-2-6-20(11)17(23)14-8-13-12(7-10-3-1-5-18-10)15(22)19-16(13)24-14/h1,3,5,7-8,11,18,21H,2,4,6,9H2,(H,19,22)/t11-/m1/s1
InChIKeyWFBKWYFYMGTZMJ-LLVKDONJSA-N
MW343.41 g/mol
LogP2.17
Rot. Bonds3

About 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one

2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one (PubChem CID 70005997) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one.

Molecular Properties

Compound Name2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
PubChem CID70005997
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
SMILESO=C1Nc2sc(C(=O)N3CCC[C@@H]3CO)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C17H17N3O3S/c21-9-11-4-2-6-20(11)17(23)14-8-13-12(7-10-3-1-5-18-10)15(22)19-16(13)24-14/h1,3,5,7-8,11,18,21H,2,4,6,9H2,(H,19,22)/t11-/m1/s1
InChIKeyWFBKWYFYMGTZMJ-LLVKDONJSA-N
XLogP2.17
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 66262185
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[2-(2-aminoethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 82507381
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311
3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 103337686
[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116636360
(5-bromothiophen-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421504
(2,5-dibromothiophen-3-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956215
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-6-yl)methanone
CID 116635828
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81262008

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one?
The IUPAC name of 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one (CID 70005997) is 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one.
What is the SMILES notation for 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one?
The canonical SMILES for 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one is O=C1Nc2sc(C(=O)N3CCC[C@@H]3CO)cc2C1=Cc1ccc[nH]1.
What is the InChIKey of 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one?
The InChIKey is WFBKWYFYMGTZMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-9-11-4-2-6-20(11)17(23)14-8-13-12(7-10-3-1-5-18-10)15(22)19-16(13)24-14/h1,3,5,7-8,11,18,21H,2,4,6,9H2,(H,19,22)/t11-/m1/s1.
What are the key properties of 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one?
2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one has a molecular weight of 343.41 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one is sourced from PubChem (CID 70005997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).