thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate

C24H23ClN4O3S — CID 69381626

IUPACthiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate
SMILESNCCCN(Cc1nn(Cc2ccccc2)c(=O)c2ccc(Cl)cc12)C(=O)Oc1cccs1
InChIInChI=1S/C24H23ClN4O3S/c25-18-9-10-19-20(14-18)21(27-29(23(19)30)15-17-6-2-1-3-7-17)16-28(12-5-11-26)24(31)32-22-8-4-13-33-22/h1-4,6-10,13-14H,5,11-12,15-16,26H2
InChIKeyDKJDQJDRGFQLRD-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.51
Rot. Bonds8

About thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate

thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate (PubChem CID 69381626) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate.

Molecular Properties

Compound Namethiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate
PubChem CID69381626
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Namethiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate
SMILESNCCCN(Cc1nn(Cc2ccccc2)c(=O)c2ccc(Cl)cc12)C(=O)Oc1cccs1
InChIInChI=1S/C24H23ClN4O3S/c25-18-9-10-19-20(14-18)21(27-29(23(19)30)15-17-6-2-1-3-7-17)16-28(12-5-11-26)24(31)32-22-8-4-13-33-22/h1-4,6-10,13-14H,5,11-12,15-16,26H2
InChIKeyDKJDQJDRGFQLRD-UHFFFAOYSA-N
XLogP4.51
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate with MolForge

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Related Compounds

2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one
CID 59777229
4-amino-2-benzyl-7-chlorophthalazin-1-one
CID 71763827
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489
N,3-dibenzyl-N-ethyl-4-oxophthalazine-1-carboxamide
CID 9098536
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
CID 143056318
2-(4-benzyl-1-oxophthalazin-2-yl)acetamide
CID 39890759
N-(3-aminopropyl)-N-benzyl-3-bromothiophene-2-carboxamide
CID 107365765
N-(3-aminopropyl)-N-benzyl-4-thiophen-2-ylbutanamide;hydrochloride
CID 120649485
N-(5-chloro-2-methylphenyl)-N-methyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875814
N-(3-aminopropyl)-N-benzyl-2-(4-chlorophenoxy)acetamide
CID 120649279
2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid
CID 70868140
(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973144

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate?
The IUPAC name of thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate (CID 69381626) is thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate.
What is the SMILES notation for thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate?
The canonical SMILES for thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate is NCCCN(Cc1nn(Cc2ccccc2)c(=O)c2ccc(Cl)cc12)C(=O)Oc1cccs1.
What is the InChIKey of thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate?
The InChIKey is DKJDQJDRGFQLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c25-18-9-10-19-20(14-18)21(27-29(23(19)30)15-17-6-2-1-3-7-17)16-28(12-5-11-26)24(31)32-22-8-4-13-33-22/h1-4,6-10,13-14H,5,11-12,15-16,26H2.
What are the key properties of thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate?
thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate has a molecular weight of 482.99 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxophthalazin-1-yl)methyl]carbamate is sourced from PubChem (CID 69381626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).