propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate

C22H25ClN2O4S — CID 154666084

IUPACpropan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate
SMILESCC/C(=C1/OCCO/C1=N\C)c1csc(-c2ccc(NC(=O)OC(C)C)cc2Cl)c1
InChIInChI=1S/C22H25ClN2O4S/c1-5-16(20-21(24-4)28-9-8-27-20)14-10-19(30-12-14)17-7-6-15(11-18(17)23)25-22(26)29-13(2)3/h6-7,10-13H,5,8-9H2,1-4H3,(H,25,26)/b20-16-,24-21-
InChIKeyCXTIZUUSSRGGFO-ROVVTLNTSA-N
MW448.97 g/mol
LogP6.22
Rot. Bonds5

About propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate

propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate (PubChem CID 154666084) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate
PubChem CID154666084
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Namepropan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate
SMILESCC/C(=C1/OCCO/C1=N\C)c1csc(-c2ccc(NC(=O)OC(C)C)cc2Cl)c1
InChIInChI=1S/C22H25ClN2O4S/c1-5-16(20-21(24-4)28-9-8-27-20)14-10-19(30-12-14)17-7-6-15(11-18(17)23)25-22(26)29-13(2)3/h6-7,10-13H,5,8-9H2,1-4H3,(H,25,26)/b20-16-,24-21-
InChIKeyCXTIZUUSSRGGFO-ROVVTLNTSA-N
XLogP6.22
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate (CID 154666084) is propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate is CC/C(=C1/OCCO/C1=N\C)c1csc(-c2ccc(NC(=O)OC(C)C)cc2Cl)c1.
What is the InChIKey of propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate?
The InChIKey is CXTIZUUSSRGGFO-ROVVTLNTSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-5-16(20-21(24-4)28-9-8-27-20)14-10-19(30-12-14)17-7-6-15(11-18(17)23)25-22(26)29-13(2)3/h6-7,10-13H,5,8-9H2,1-4H3,(H,25,26)/b20-16-,24-21-.
What are the key properties of propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate?
propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate has a molecular weight of 448.97 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-chloro-4-[4-[(1Z)-1-(3-methylimino-1,4-dioxan-2-ylidene)propyl]thiophen-2-yl]phenyl]carbamate is sourced from PubChem (CID 154666084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).