1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea

C23H24ClN3O4S — CID 165071740

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
SMILESCc1ccc(CNC(=O)NCc2csc3c2CN([C@H]2CCCC(=O)CC2=O)C3=O)cc1Cl
InChIInChI=1S/C23H24ClN3O4S/c1-13-5-6-14(7-18(13)24)9-25-23(31)26-10-15-12-32-21-17(15)11-27(22(21)30)19-4-2-3-16(28)8-20(19)29/h5-7,12,19H,2-4,8-11H2,1H3,(H2,25,26,31)/t19-/m0/s1
InChIKeySWMSTKUSIPXFPC-IBGZPJMESA-N
MW473.98 g/mol
LogP3.75
Rot. Bonds5

About 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea

1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea (PubChem CID 165071740) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
PubChem CID165071740
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
SMILESCc1ccc(CNC(=O)NCc2csc3c2CN([C@H]2CCCC(=O)CC2=O)C3=O)cc1Cl
InChIInChI=1S/C23H24ClN3O4S/c1-13-5-6-14(7-18(13)24)9-25-23(31)26-10-15-12-32-21-17(15)11-27(22(21)30)19-4-2-3-16(28)8-20(19)29/h5-7,12,19H,2-4,8-11H2,1H3,(H2,25,26,31)/t19-/m0/s1
InChIKeySWMSTKUSIPXFPC-IBGZPJMESA-N
XLogP3.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea (CID 165071740) is 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea is Cc1ccc(CNC(=O)NCc2csc3c2CN([C@H]2CCCC(=O)CC2=O)C3=O)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?
The InChIKey is SWMSTKUSIPXFPC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-13-5-6-14(7-18(13)24)9-25-23(31)26-10-15-12-32-21-17(15)11-27(22(21)30)19-4-2-3-16(28)8-20(19)29/h5-7,12,19H,2-4,8-11H2,1H3,(H2,25,26,31)/t19-/m0/s1.
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?
1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea has a molecular weight of 473.98 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 165071740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).