1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

C23H25ClN4O3S — CID 158675179

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
SMILESC=C1c2csc(CNC(=O)NCc3ccc(C)c(Cl)c3)c2CN1C1CCCC(=O)NC1=O
InChIInChI=1S/C23H25ClN4O3S/c1-13-6-7-15(8-18(13)24)9-25-23(31)26-10-20-16-11-28(14(2)17(16)12-32-20)19-4-3-5-21(29)27-22(19)30/h6-8,12,19H,2-5,9-11H2,1H3,(H2,25,26,31)(H,27,29,30)
InChIKeyDDEWLDYJSUDABF-UHFFFAOYSA-N
MW473.00 g/mol
LogP3.69
Rot. Bonds5

About 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (PubChem CID 158675179) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
PubChem CID158675179
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
SMILESC=C1c2csc(CNC(=O)NCc3ccc(C)c(Cl)c3)c2CN1C1CCCC(=O)NC1=O
InChIInChI=1S/C23H25ClN4O3S/c1-13-6-7-15(8-18(13)24)9-25-23(31)26-10-20-16-11-28(14(2)17(16)12-32-20)19-4-3-5-21(29)27-22(19)30/h6-8,12,19H,2-5,9-11H2,1H3,(H2,25,26,31)(H,27,29,30)
InChIKeyDDEWLDYJSUDABF-UHFFFAOYSA-N
XLogP3.69
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea with MolForge

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Related Compounds

1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 157281454
1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea
CID 167082193
1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(6-methylidene-2-oxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 158981700
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
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349
2-(4-chlorophenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-oxoacetamide
CID 155316321
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetamide
CID 155316244
1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 155316217
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (CID 158675179) is 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is C=C1c2csc(CNC(=O)NCc3ccc(C)c(Cl)c3)c2CN1C1CCCC(=O)NC1=O.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?
The InChIKey is DDEWLDYJSUDABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-13-6-7-15(8-18(13)24)9-25-23(31)26-10-20-16-11-28(14(2)17(16)12-32-20)19-4-3-5-21(29)27-22(19)30/h6-8,12,19H,2-5,9-11H2,1H3,(H2,25,26,31)(H,27,29,30).
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?
1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea has a molecular weight of 473.00 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 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-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 158675179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).