1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea

C20H24Cl2FN5O4S — CID 58679202

IUPAC1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(Cl)c2Cl)c(C(=O)N2CCNS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C20H24Cl2FN5O4S/c1-20(2,3)14-10-13(26-19(30)25-12-5-4-11(23)15(21)16(12)22)17(27-14)18(29)28-7-6-24-33(31,32)9-8-28/h4-5,10,24,27H,6-9H2,1-3H3,(H2,25,26,30)
InChIKeyMNVDERSFUDXKCJ-UHFFFAOYSA-N
MW520.41 g/mol
LogP3.78
Rot. Bonds3

About 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea

1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea (PubChem CID 58679202) has the molecular formula C20H24Cl2FN5O4S and a molecular weight of 520.41 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
PubChem CID58679202
Molecular FormulaC20H24Cl2FN5O4S
Molecular Weight520.41 g/mol
Exact Mass519.09
IUPAC Name1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(Cl)c2Cl)c(C(=O)N2CCNS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C20H24Cl2FN5O4S/c1-20(2,3)14-10-13(26-19(30)25-12-5-4-11(23)15(21)16(12)22)17(27-14)18(29)28-7-6-24-33(31,32)9-8-28/h4-5,10,24,27H,6-9H2,1-3H3,(H2,25,26,30)
InChIKeyMNVDERSFUDXKCJ-UHFFFAOYSA-N
XLogP3.78
TPSA123.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea (CID 58679202) is 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(Cl)c2Cl)c(C(=O)N2CCNS(=O)(=O)CC2)[nH]1.
What is the InChIKey of 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea?
The InChIKey is MNVDERSFUDXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2FN5O4S/c1-20(2,3)14-10-13(26-19(30)25-12-5-4-11(23)15(21)16(12)22)17(27-14)18(29)28-7-6-24-33(31,32)9-8-28/h4-5,10,24,27H,6-9H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea?
1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea has a molecular weight of 520.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea is sourced from PubChem (CID 58679202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).