(4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione

C18H21NO3S — CID 147416337

IUPAC(4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
SMILESO=C1CCC[C@H](N2Cc3c(csc3C3CCCC3)C2=O)C(=O)C1
InChIInChI=1S/C18H21NO3S/c20-12-6-3-7-15(16(21)8-12)19-9-13-14(18(19)22)10-23-17(13)11-4-1-2-5-11/h10-11,15H,1-9H2/t15-/m0/s1
InChIKeyDRPIUYCZZMHGGZ-HNNXBMFYSA-N
MW331.44 g/mol
LogP3.44
Rot. Bonds2

About (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione

(4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione (PubChem CID 147416337) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
PubChem CID147416337
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
SMILESO=C1CCC[C@H](N2Cc3c(csc3C3CCCC3)C2=O)C(=O)C1
InChIInChI=1S/C18H21NO3S/c20-12-6-3-7-15(16(21)8-12)19-9-13-14(18(19)22)10-23-17(13)11-4-1-2-5-11/h10-11,15H,1-9H2/t15-/m0/s1
InChIKeyDRPIUYCZZMHGGZ-HNNXBMFYSA-N
XLogP3.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione with MolForge

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Related Compounds

3-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608334
(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
CID 147877970
(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione
CID 161390148
(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608405
5-[(3S)-2-oxoazepan-3-yl]-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-6-one
CID 134608258
4-[3-[5-(3-chloro-4-methylphenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]cyclohexane-1,3-dione
CID 157060395
(2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal
CID 162131416
3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one
CID 157133290
4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 174075162
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
CID 148693545
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione?
The IUPAC name of (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione (CID 147416337) is (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione.
What is the SMILES notation for (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione?
The canonical SMILES for (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione is O=C1CCC[C@H](N2Cc3c(csc3C3CCCC3)C2=O)C(=O)C1.
What is the InChIKey of (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione?
The InChIKey is DRPIUYCZZMHGGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-12-6-3-7-15(16(21)8-12)19-9-13-14(18(19)22)10-23-17(13)11-4-1-2-5-11/h10-11,15H,1-9H2/t15-/m0/s1.
What are the key properties of (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione?
(4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione has a molecular weight of 331.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione is sourced from PubChem (CID 147416337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).