N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide

C16H16N4O2S — CID 20819526

IUPACN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)c1cccs1
InChIInChI=1S/C16H16N4O2S/c21-15-12-6-2-1-5-11(12)14(19-20-15)17-8-4-9-18-16(22)13-7-3-10-23-13/h1-3,5-7,10H,4,8-9H2,(H,17,19)(H,18,22)(H,20,21)
InChIKeyMIDCTRDFUGSHKA-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.22
Rot. Bonds6

About N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide (PubChem CID 20819526) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
PubChem CID20819526
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)c1cccs1
InChIInChI=1S/C16H16N4O2S/c21-15-12-6-2-1-5-11(12)14(19-20-15)17-8-4-9-18-16(22)13-7-3-10-23-13/h1-3,5-7,10H,4,8-9H2,(H,17,19)(H,18,22)(H,20,21)
InChIKeyMIDCTRDFUGSHKA-UHFFFAOYSA-N
XLogP2.22
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
CID 20819233
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629197
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
CID 22343074
N-[3-[(3-amino-6-methyl-2-pyridinyl)amino]propyl]thiophene-2-carboxamide
CID 82331245
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea
CID 20818984
4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide
CID 103708902
N-[3-[(3-amino-4-methyl-2-pyridinyl)amino]propyl]thiophene-2-carboxamide
CID 82331271

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide (CID 20819526) is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide is O=C(NCCCNc1n[nH]c(=O)c2ccccc12)c1cccs1.
What is the InChIKey of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide?
The InChIKey is MIDCTRDFUGSHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-15-12-6-2-1-5-11(12)14(19-20-15)17-8-4-9-18-16(22)13-7-3-10-23-13/h1-3,5-7,10H,4,8-9H2,(H,17,19)(H,18,22)(H,20,21).
What are the key properties of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide?
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide has a molecular weight of 328.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 20819526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).