N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C16H18N4O5S — CID 40918158

IUPACN-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N4O5S/c21-14(17-8-15(22)18-10-5-6-26(24,25)9-10)7-13-11-3-1-2-4-12(11)16(23)20-19-13/h1-4,10H,5-9H2,(H,17,21)(H,18,22)(H,20,23)/t10-/m0/s1
InChIKeyMQJKWTGUPQDHLT-JTQLQIEISA-N
MW378.41 g/mol
LogP-1.11
Rot. Bonds5

About N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 40918158) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID40918158
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC NameN-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N4O5S/c21-14(17-8-15(22)18-10-5-6-26(24,25)9-10)7-13-11-3-1-2-4-12(11)16(23)20-19-13/h1-4,10H,5-9H2,(H,17,21)(H,18,22)(H,20,23)/t10-/m0/s1
InChIKeyMQJKWTGUPQDHLT-JTQLQIEISA-N
XLogP-1.11
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 27710609
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-phenylmethoxyacetyl)amino]acetamide
CID 94811329
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
CID 17394362
N-[(4R)-2,2-dimethyloxan-4-yl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 52902429
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-oxo-5-phenylpentanamide
CID 110606015
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide
CID 52513145
N-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclopropanecarboxamide
CID 6852112
N-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 166252926
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9117000

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 40918158) is N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is MQJKWTGUPQDHLT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4O5S/c21-14(17-8-15(22)18-10-5-6-26(24,25)9-10)7-13-11-3-1-2-4-12(11)16(23)20-19-13/h1-4,10H,5-9H2,(H,17,21)(H,18,22)(H,20,23)/t10-/m0/s1.
What are the key properties of N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 378.41 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 40918158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).