N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C14H15N3O3S — CID 107020639

IUPACN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C14H15N3O3S/c18-10(6-14(7-21)4-5-14)15-9-3-1-2-8-11(9)13(20)17-16-12(8)19/h1-3,21H,4-7H2,(H,15,18)(H,16,19)(H,17,20)
InChIKeyTVCXDUJGOYMYPU-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.25
Rot. Bonds4

About N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 107020639) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID107020639
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C14H15N3O3S/c18-10(6-14(7-21)4-5-14)15-9-3-1-2-8-11(9)13(20)17-16-12(8)19/h1-3,21H,4-7H2,(H,15,18)(H,16,19)(H,17,20)
InChIKeyTVCXDUJGOYMYPU-UHFFFAOYSA-N
XLogP1.25
TPSA94.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminocyclobutyl)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)acetamide
CID 79842932
N-(2-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021041
4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 60651857
4-amino-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 24709508
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
CID 21449705
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(4-fluorophenoxy)acetamide
CID 110734458
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-phenoxypropanamide
CID 110734418
2-[(1R)-cyclopent-2-en-1-yl]-N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]acetamide
CID 94802760
2-cyclohexyl-N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]acetamide
CID 48735915
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
CID 110749128

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 107020639) is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is O=C(CC1(CS)CC1)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is TVCXDUJGOYMYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-10(6-14(7-21)4-5-14)15-9-3-1-2-8-11(9)13(20)17-16-12(8)19/h1-3,21H,4-7H2,(H,15,18)(H,16,19)(H,17,20).
What are the key properties of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 305.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 107020639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).