(3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide

C16H13N5O4S — CID 173138631

IUPAC(3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide
SMILESNC(=O)[C@@]12CC(=O)CN1SN(c1ccc(-n3ccncc3=O)cc1)C2=O
InChIInChI=1S/C16H13N5O4S/c17-14(24)16-7-12(22)9-20(16)26-21(15(16)25)11-3-1-10(2-4-11)19-6-5-18-8-13(19)23/h1-6,8H,7,9H2,(H2,17,24)/t16-/m1/s1
InChIKeyKMAVLVLPHYQKHD-MRXNPFEDSA-N
MW371.38 g/mol
LogP-0.36
Rot. Bonds3

About (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide

(3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide (PubChem CID 173138631) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide.

Molecular Properties

Compound Name(3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide
PubChem CID173138631
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name(3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide
SMILESNC(=O)[C@@]12CC(=O)CN1SN(c1ccc(-n3ccncc3=O)cc1)C2=O
InChIInChI=1S/C16H13N5O4S/c17-14(24)16-7-12(22)9-20(16)26-21(15(16)25)11-3-1-10(2-4-11)19-6-5-18-8-13(19)23/h1-6,8H,7,9H2,(H2,17,24)/t16-/m1/s1
InChIKeyKMAVLVLPHYQKHD-MRXNPFEDSA-N
XLogP-0.36
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide?
The IUPAC name of (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide (CID 173138631) is (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide.
What is the SMILES notation for (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide?
The canonical SMILES for (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide is NC(=O)[C@@]12CC(=O)CN1SN(c1ccc(-n3ccncc3=O)cc1)C2=O.
What is the InChIKey of (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide?
The InChIKey is KMAVLVLPHYQKHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H13N5O4S/c17-14(24)16-7-12(22)9-20(16)26-21(15(16)25)11-3-1-10(2-4-11)19-6-5-18-8-13(19)23/h1-6,8H,7,9H2,(H2,17,24)/t16-/m1/s1.
What are the key properties of (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide?
(3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide has a molecular weight of 371.38 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,5-dioxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-4,6-dihydropyrrolo[1,2-b][1,2,5]thiadiazole-3a-carboxamide is sourced from PubChem (CID 173138631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).