(2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid

C19H20N4O6S2 — CID 155818900

IUPAC(2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-8-10(31-17(11)23-19)3-1-2-9-4-6-13(30-9)16(27)21-12(18(28)29)5-7-14(24)25/h4,6,8,12H,1-3,5,7H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1
InChIKeyVCNJYHGDMDELAI-LBPRGKRZSA-N
MW464.53 g/mol
LogP1.85
Rot. Bonds10

About (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 155818900) has the molecular formula C19H20N4O6S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID155818900
Molecular FormulaC19H20N4O6S2
Molecular Weight464.53 g/mol
Exact Mass464.08
IUPAC Name(2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-8-10(31-17(11)23-19)3-1-2-9-4-6-13(30-9)16(27)21-12(18(28)29)5-7-14(24)25/h4,6,8,12H,1-3,5,7H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1
InChIKeyVCNJYHGDMDELAI-LBPRGKRZSA-N
XLogP1.85
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

CID 135431074
CID 135431074
CID 135465775
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CID 162658194
CID 162658194
CID 135483994
CID 135483994
CID 135515593
CID 135515593
CID 11248226
CID 11248226
CID 24770896
CID 24770896
CID 24771725
CID 24771725
CID 44201386
CID 44201386
CID 135497378
CID 135497378
CID 135548219
CID 135548219
CID 136035744
CID 136035744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 155818900) is (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is VCNJYHGDMDELAI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-8-10(31-17(11)23-19)3-1-2-9-4-6-13(30-9)16(27)21-12(18(28)29)5-7-14(24)25/h4,6,8,12H,1-3,5,7H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 464.53 g/mol, XLogP of 1.85, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 155818900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).