(4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone

C15H13NO4S — CID 131673195

IUPAC(4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC2c3ccccc3S(=O)(=O)C2C1
InChIInChI=1S/C15H13NO4S/c17-15(12-5-3-7-20-12)16-8-11-10-4-1-2-6-13(10)21(18,19)14(11)9-16/h1-7,11,14H,8-9H2
InChIKeyHCYCWUAUURNCQN-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.68
Rot. Bonds1

About (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone

(4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone (PubChem CID 131673195) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone.

Molecular Properties

Compound Name(4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone
PubChem CID131673195
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC2c3ccccc3S(=O)(=O)C2C1
InChIInChI=1S/C15H13NO4S/c17-15(12-5-3-7-20-12)16-8-11-10-4-1-2-6-13(10)21(18,19)14(11)9-16/h1-7,11,14H,8-9H2
InChIKeyHCYCWUAUURNCQN-UHFFFAOYSA-N
XLogP1.68
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one
CID 166430129
[(1S,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-(furan-2-yl)methanone
CID 129470935
furan-2-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185227
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(furan-2-yl)methanone
CID 669413
2-(furan-2-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131641801
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 120742263
(3,5-dimethyl-4-phenylpiperazin-1-yl)-(furan-2-yl)methanone
CID 110602243
2-[1-(furan-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605217
1-(furan-2-carbonyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829633
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 110293024
(3S,4R)-N-cyclopropyl-1-(furan-2-carbonyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148434

Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone?
The IUPAC name of (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone (CID 131673195) is (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone.
What is the SMILES notation for (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone?
The canonical SMILES for (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone is O=C(c1ccco1)N1CC2c3ccccc3S(=O)(=O)C2C1.
What is the InChIKey of (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone?
The InChIKey is HCYCWUAUURNCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(12-5-3-7-20-12)16-8-11-10-4-1-2-6-13(10)21(18,19)14(11)9-16/h1-7,11,14H,8-9H2.
What are the key properties of (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone?
(4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone has a molecular weight of 303.34 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl)-(furan-2-yl)methanone is sourced from PubChem (CID 131673195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).