[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone

C16H16ClNO5S — CID 157014808

IUPAC[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3C[C@@H]4CCS(=O)(=O)[C@@H]4C3)oc12
InChIInChI=1S/C16H16ClNO5S/c1-22-12-6-11(17)4-10-5-13(23-15(10)12)16(19)18-7-9-2-3-24(20,21)14(9)8-18/h4-6,9,14H,2-3,7-8H2,1H3/t9-,14+/m0/s1
InChIKeyHDJDSCKLMDDBCS-LKFCYVNXSA-N
MW369.83 g/mol
LogP2.35
Rot. Bonds2

About [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone

[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 157014808) has the molecular formula C16H16ClNO5S and a molecular weight of 369.83 g/mol. Its IUPAC name is [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
PubChem CID157014808
Molecular FormulaC16H16ClNO5S
Molecular Weight369.83 g/mol
Exact Mass369.04
IUPAC Name[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3C[C@@H]4CCS(=O)(=O)[C@@H]4C3)oc12
InChIInChI=1S/C16H16ClNO5S/c1-22-12-6-11(17)4-10-5-13(23-15(10)12)16(19)18-7-9-2-3-24(20,21)14(9)8-18/h4-6,9,14H,2-3,7-8H2,1H3/t9-,14+/m0/s1
InChIKeyHDJDSCKLMDDBCS-LKFCYVNXSA-N
XLogP2.35
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
CID 2060035
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598536
5-chloro-7-methoxy-1-benzofuran-2-carboxylate
CID 2060034
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164777
(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96580239
[(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
CID 138806421
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138384271
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone
CID 154568660
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 91796021
(1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
CID 165423309

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone (CID 157014808) is [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone is COc1cc(Cl)cc2cc(C(=O)N3C[C@@H]4CCS(=O)(=O)[C@@H]4C3)oc12.
What is the InChIKey of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone?
The InChIKey is HDJDSCKLMDDBCS-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H16ClNO5S/c1-22-12-6-11(17)4-10-5-13(23-15(10)12)16(19)18-7-9-2-3-24(20,21)14(9)8-18/h4-6,9,14H,2-3,7-8H2,1H3/t9-,14+/m0/s1.
What are the key properties of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone?
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 369.83 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 157014808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).