1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

C22H26Cl2N4O3S — CID 57392510

IUPAC1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIInChI=1S/C22H26Cl2N4O3S/c1-22(2,3)16-12-13(20(30)28-9-8-17(29)27(4)10-11-28)19(32-16)26-21(31)25-15-7-5-6-14(23)18(15)24/h5-7,12H,8-11H2,1-4H3,(H2,25,26,31)
InChIKeyAIMPIOYNXLAVIB-UHFFFAOYSA-N
MW497.45 g/mol
LogP5.30
Rot. Bonds3

About 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 57392510) has the molecular formula C22H26Cl2N4O3S and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID57392510
Molecular FormulaC22H26Cl2N4O3S
Molecular Weight497.45 g/mol
Exact Mass496.11
IUPAC Name1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIInChI=1S/C22H26Cl2N4O3S/c1-22(2,3)16-12-13(20(30)28-9-8-17(29)27(4)10-11-28)19(32-16)26-21(31)25-15-7-5-6-14(23)18(15)24/h5-7,12H,8-11H2,1-4H3,(H2,25,26,31)
InChIKeyAIMPIOYNXLAVIB-UHFFFAOYSA-N
XLogP5.30
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (CID 57392510) is 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is CN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O.
What is the InChIKey of 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is AIMPIOYNXLAVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3S/c1-22(2,3)16-12-13(20(30)28-9-8-17(29)27(4)10-11-28)19(32-16)26-21(31)25-15-7-5-6-14(23)18(15)24/h5-7,12H,8-11H2,1-4H3,(H2,25,26,31).
What are the key properties of 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 497.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 57392510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).