1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea

C18H18N4O4S2 — CID 57288334

IUPAC1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea
SMILESNC(=O)N(C1CCC(=O)c2sccc21)N(C(N)=O)C1CCC(=O)c2sccc21
InChIInChI=1S/C18H18N4O4S2/c19-17(25)21(11-1-3-13(23)15-9(11)5-7-27-15)22(18(20)26)12-2-4-14(24)16-10(12)6-8-28-16/h5-8,11-12H,1-4H2,(H2,19,25)(H2,20,26)
InChIKeyPMBUSSHCXGBKLD-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.22
Rot. Bonds2

About 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea

1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea (PubChem CID 57288334) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea.

Molecular Properties

Compound Name1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea
PubChem CID57288334
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea
SMILESNC(=O)N(C1CCC(=O)c2sccc21)N(C(N)=O)C1CCC(=O)c2sccc21
InChIInChI=1S/C18H18N4O4S2/c19-17(25)21(11-1-3-13(23)15-9(11)5-7-27-15)22(18(20)26)12-2-4-14(24)16-10(12)6-8-28-16/h5-8,11-12H,1-4H2,(H2,19,25)(H2,20,26)
InChIKeyPMBUSSHCXGBKLD-UHFFFAOYSA-N
XLogP3.22
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea?
The IUPAC name of 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea (CID 57288334) is 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea.
What is the SMILES notation for 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea?
The canonical SMILES for 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea is NC(=O)N(C1CCC(=O)c2sccc21)N(C(N)=O)C1CCC(=O)c2sccc21.
What is the InChIKey of 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea?
The InChIKey is PMBUSSHCXGBKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c19-17(25)21(11-1-3-13(23)15-9(11)5-7-27-15)22(18(20)26)12-2-4-14(24)16-10(12)6-8-28-16/h5-8,11-12H,1-4H2,(H2,19,25)(H2,20,26).
What are the key properties of 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea?
1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea has a molecular weight of 418.50 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carbamoyl-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)amino]-1-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea is sourced from PubChem (CID 57288334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).