N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine

C21H18N4O2S2 — CID 41138262

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CC[C@@H](Nc2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1
InChIInChI=1S/C21H18N4O2S2/c26-29(27)10-8-16(13-29)23-20-18-17(14-5-2-1-3-6-14)12-28-21(18)25-19(24-20)15-7-4-9-22-11-15/h1-7,9,11-12,16H,8,10,13H2,(H,23,24,25)/t16-/m1/s1
InChIKeySRVATWMQYJGHGV-MRXNPFEDSA-N
MW422.54 g/mol
LogP4.02
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine

N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 41138262) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID41138262
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CC[C@@H](Nc2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1
InChIInChI=1S/C21H18N4O2S2/c26-29(27)10-8-16(13-29)23-20-18-17(14-5-2-1-3-6-14)12-28-21(18)25-19(24-20)15-7-4-9-22-11-15/h1-7,9,11-12,16H,8,10,13H2,(H,23,24,25)/t16-/m1/s1
InChIKeySRVATWMQYJGHGV-MRXNPFEDSA-N
XLogP4.02
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 16557779
2-[(dimethylamino)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278793
N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 167967042
5-phenyl-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9280016
2-methyl-3-[(5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butan-2-ol
CID 47091029
4-(4-methylpiperidin-1-yl)-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 2575882
N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine
CID 40952403
1-[4-[(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-2,5-dione
CID 133417765
6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
CID 133388376
4-[(2-nitro-3-pyridinyl)oxy]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 26451845
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 8560450

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine (CID 41138262) is N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine is O=S1(=O)CC[C@@H](Nc2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SRVATWMQYJGHGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c26-29(27)10-8-16(13-29)23-20-18-17(14-5-2-1-3-6-14)12-28-21(18)25-19(24-20)15-7-4-9-22-11-15/h1-7,9,11-12,16H,8,10,13H2,(H,23,24,25)/t16-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine?
N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 422.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 41138262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).