(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate

C16H15N5O3S — CID 7536382

IUPAC(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C16H15N5O3S/c17-13-12(18-5-6-19-13)16(23)24-7-10-20-14(22)11-8-3-1-2-4-9(8)25-15(11)21-10/h5-6H,1-4,7H2,(H2,17,19)(H,20,21,22)
InChIKeyKWSWTNUWHFNQDV-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.59
Rot. Bonds3

About (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate (PubChem CID 7536382) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
PubChem CID7536382
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C16H15N5O3S/c17-13-12(18-5-6-19-13)16(23)24-7-10-20-14(22)11-8-3-1-2-4-9(8)25-15(11)21-10/h5-6H,1-4,7H2,(H2,17,19)(H,20,21,22)
InChIKeyKWSWTNUWHFNQDV-UHFFFAOYSA-N
XLogP1.59
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2684835
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950002
[2-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2706476
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16293412
2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45355174
6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 139391414
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2447866
[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2642790
[2-[(3-Ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2686457
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2687689
[2-[(3-Ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2706475
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrazine-2-carboxylate
CID 7247414

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate (CID 7536382) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is KWSWTNUWHFNQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c17-13-12(18-5-6-19-13)16(23)24-7-10-20-14(22)11-8-3-1-2-4-9(8)25-15(11)21-10/h5-6H,1-4,7H2,(H2,17,19)(H,20,21,22).
What are the key properties of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate?
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 7536382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).