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

C19H20N4O6S2 — CID 162658194

IUPAC(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIInChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-7-10(31-17(11)23-19)3-1-2-9-6-13(30-8-9)16(27)21-12(18(28)29)4-5-14(24)25/h6-8,12H,1-5H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1
InChIKeyQXWUFUZJYLBZQF-LBPRGKRZSA-N
MW464.53 g/mol
LogP1.85
Rot. Bonds10

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

(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 162658194) has the molecular formula C19H20N4O6S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S)-2-[[4-[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-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID162658194
Molecular FormulaC19H20N4O6S2
Molecular Weight464.53 g/mol
Exact Mass464.08
IUPAC Name(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIInChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-7-10(31-17(11)23-19)3-1-2-9-6-13(30-8-9)16(27)21-12(18(28)29)4-5-14(24)25/h6-8,12H,1-5H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1
InChIKeyQXWUFUZJYLBZQF-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-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pelitrexol
CID 135431074
N-((5-(2-((6S)-2-Amino-4,6,7,8-tetrahydro-4-oxo-3H-pyrimido(5,4-b)(1,4)thiazin-6-yl)ethyl)-2-thienyl)carbonyl)-L-glutamic acid
CID 135465775
N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid
CID 155818900
(S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-ylsulfanyl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 135483994
(S)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl)-ethyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 135515593
N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
CID 11248226
N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid
CID 24770896
N-{4-[4-(2-Amino-4-Oxo-1,4-Dihydrothieno[2,3-D]pyrimidin-6-Yl)butyl]benzoyl}-L-Glutamic Acid
CID 24771725
N-({4-[(2-Amino-6-Ethyl-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidin-5-Yl)sulfanyl]phenyl}carbonyl)-L-Glutamic Acid
CID 44201386
(S)-2-{[6-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-ylsulfanylmethyl)-4,5,6,7-tetrahydro-benzo[b]thiophene-2-carbonyl]-amino}-pentanedioic acid
CID 135497378
(S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-ylsulfanyl)-propyl]-3-methyl-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 135548219
(S)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl)-ethyl]-4-methyl-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 136035744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[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-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 162658194) is (2S)-2-[[4-[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-[[4-[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-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc2sc(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is QXWUFUZJYLBZQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-7-10(31-17(11)23-19)3-1-2-9-6-13(30-8-9)16(27)21-12(18(28)29)4-5-14(24)25/h6-8,12H,1-5H2,(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-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[4-[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-[[4-[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 162658194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).