(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid

C19H18N4O6S2 — CID 11248226

IUPAC(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid
SMILESCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1
InChIKeyXZCPGLYOPFIZBL-NSHDSACASA-N
MW462.51 g/mol
LogP2.07
Rot. Bonds8

About (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid (PubChem CID 11248226) has the molecular formula C19H18N4O6S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid
PubChem CID11248226
Molecular FormulaC19H18N4O6S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Name(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid
SMILESCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1
InChIKeyXZCPGLYOPFIZBL-NSHDSACASA-N
XLogP2.07
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid (CID 11248226) is (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid is Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid?
The InChIKey is XZCPGLYOPFIZBL-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid has a molecular weight of 462.51 g/mol, XLogP of 2.07, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 11248226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).