(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione

C16H19NO3S — CID 147877970

IUPAC(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
SMILESCC(C)c1scc2c1CN([C@H]1CCCC(=O)CC1=O)C2=O
InChIInChI=1S/C16H19NO3S/c1-9(2)15-11-7-17(16(20)12(11)8-21-15)13-5-3-4-10(18)6-14(13)19/h8-9,13H,3-7H2,1-2H3/t13-/m0/s1
InChIKeyHZWOCQASUWRICK-ZDUSSCGKSA-N
MW305.40 g/mol
LogP2.91
Rot. Bonds2

About (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione

(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione (PubChem CID 147877970) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
PubChem CID147877970
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
SMILESCC(C)c1scc2c1CN([C@H]1CCCC(=O)CC1=O)C2=O
InChIInChI=1S/C16H19NO3S/c1-9(2)15-11-7-17(16(20)12(11)8-21-15)13-5-3-4-10(18)6-14(13)19/h8-9,13H,3-7H2,1-2H3/t13-/m0/s1
InChIKeyHZWOCQASUWRICK-ZDUSSCGKSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3S)-2-oxoazepan-3-yl]-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-6-one
CID 134608258
(4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
CID 147416337
(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
3-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608334
4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 174075162
1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 157281457
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
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
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 159944577
(3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
CID 155467635

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione?
The IUPAC name of (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione (CID 147877970) is (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione.
What is the SMILES notation for (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione?
The canonical SMILES for (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione is CC(C)c1scc2c1CN([C@H]1CCCC(=O)CC1=O)C2=O.
What is the InChIKey of (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione?
The InChIKey is HZWOCQASUWRICK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-9(2)15-11-7-17(16(20)12(11)8-21-15)13-5-3-4-10(18)6-14(13)19/h8-9,13H,3-7H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione?
(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione has a molecular weight of 305.40 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione is sourced from PubChem (CID 147877970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).