1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea

C19H23ClN4O4S — CID 89047207

IUPAC1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea
SMILESCCCN(NC(=O)C1=CCC(Cl)S1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C19H23ClN4O4S/c1-2-9-24(22-18(26)15-7-8-16(20)29-15)19(27)21-13-3-5-14(6-4-13)23-10-11-28-12-17(23)25/h3-7,16H,2,8-12H2,1H3,(H,21,27)(H,22,26)
InChIKeyYGBDXHFBRODBHB-UHFFFAOYSA-N
MW438.94 g/mol
LogP2.91
Rot. Bonds5

About 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea

1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea (PubChem CID 89047207) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 g/mol. Its IUPAC name is 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea.

Molecular Properties

Compound Name1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea
PubChem CID89047207
Molecular FormulaC19H23ClN4O4S
Molecular Weight438.94 g/mol
Exact Mass438.11
IUPAC Name1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea
SMILESCCCN(NC(=O)C1=CCC(Cl)S1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C19H23ClN4O4S/c1-2-9-24(22-18(26)15-7-8-16(20)29-15)19(27)21-13-3-5-14(6-4-13)23-10-11-28-12-17(23)25/h3-7,16H,2,8-12H2,1H3,(H,21,27)(H,22,26)
InChIKeyYGBDXHFBRODBHB-UHFFFAOYSA-N
XLogP2.91
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-oxomorpholin-4-yl)phenyl]-N-propylcarbamoyl iodide
CID 118233764
2-amino-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide
CID 69060079
2-cyano-N-[4-(3-oxomorpholin-4-yl)phenyl]acetamide
CID 168524282
5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 91561618
N-[4-[[4-(3-oxomorpholin-4-yl)phenyl]sulfamoyl]phenyl]acetamide
CID 110363646
N-[(2R)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]-5-chlorothiophene-2-carboxamide
CID 90883840
1-(4-methylphenyl)sulfonyl-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363597
5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90920468
4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805
N-[4-(3-oxomorpholin-4-yl)phenyl]furan-2-carboxamide
CID 110363534
5-chloro-N-[(2R)-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 91542218
5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide
CID 68882975

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea?
The IUPAC name of 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea (CID 89047207) is 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea.
What is the SMILES notation for 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea?
The canonical SMILES for 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea is CCCN(NC(=O)C1=CCC(Cl)S1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea?
The InChIKey is YGBDXHFBRODBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c1-2-9-24(22-18(26)15-7-8-16(20)29-15)19(27)21-13-3-5-14(6-4-13)23-10-11-28-12-17(23)25/h3-7,16H,2,8-12H2,1H3,(H,21,27)(H,22,26).
What are the key properties of 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea?
1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea has a molecular weight of 438.94 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-2,3-dihydrothiophene-5-carbonyl)amino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea is sourced from PubChem (CID 89047207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).