(2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid

C18H21N5O6S2 — CID 135515593

IUPAC(2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)SC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2
InChIInChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m0/s1
InChIKeyHHKAOUMVRGSKLS-AXDSSHIGSA-N
MW467.53 g/mol
LogP0.98
Rot. Bonds9

About (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 135515593) has the molecular formula C18H21N5O6S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID135515593
Molecular FormulaC18H21N5O6S2
Molecular Weight467.53 g/mol
Exact Mass467.09
IUPAC Name(2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)SC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2
InChIInChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m0/s1
InChIKeyHHKAOUMVRGSKLS-AXDSSHIGSA-N
XLogP0.98
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 135515593) is (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)SC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2.
What is the InChIKey of (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is HHKAOUMVRGSKLS-AXDSSHIGSA-N. The full InChI is InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 467.53 g/mol, XLogP of 0.98, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 135515593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).