6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine

C16H14ClN3O2S2 — CID 41176660

IUPAC6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESO=S1(=O)CC[C@H](Nc2ncnc3cc(-c4ccc(Cl)cc4)sc23)C1
InChIInChI=1S/C16H14ClN3O2S2/c17-11-3-1-10(2-4-11)14-7-13-15(23-14)16(19-9-18-13)20-12-5-6-24(21,22)8-12/h1-4,7,9,12H,5-6,8H2,(H,18,19,20)/t12-/m0/s1
InChIKeyBQJOLDFODLEILS-LBPRGKRZSA-N
MW379.89 g/mol
LogP3.61
Rot. Bonds3

About 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine

6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 41176660) has the molecular formula C16H14ClN3O2S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID41176660
Molecular FormulaC16H14ClN3O2S2
Molecular Weight379.89 g/mol
Exact Mass379.02
IUPAC Name6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESO=S1(=O)CC[C@H](Nc2ncnc3cc(-c4ccc(Cl)cc4)sc23)C1
InChIInChI=1S/C16H14ClN3O2S2/c17-11-3-1-10(2-4-11)14-7-13-15(23-14)16(19-9-18-13)20-12-5-6-24(21,22)8-12/h1-4,7,9,12H,5-6,8H2,(H,18,19,20)/t12-/m0/s1
InChIKeyBQJOLDFODLEILS-LBPRGKRZSA-N
XLogP3.61
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

6-(4-chlorophenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)thieno[3,2-d]pyrimidin-4-amine
CID 133281560
3-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
CID 71882703
N-(1,1-dioxothiolan-3-yl)quinazolin-4-amine
CID 20999363
6-(4-methoxyphenyl)-N-[(3R)-oxolan-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 166238983
4-[[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 133299493
6-(4-chlorophenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 133344290
N-[(3S)-1,1-dioxothiolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 41142352
1-[3-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 9104532
6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine
CID 97001140
4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine
CID 64588325
6-(4-chlorophenyl)-N-[(4-methoxyoxan-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 133400003
5-bromo-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 103579980

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine (CID 41176660) is 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine is O=S1(=O)CC[C@H](Nc2ncnc3cc(-c4ccc(Cl)cc4)sc23)C1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is BQJOLDFODLEILS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14ClN3O2S2/c17-11-3-1-10(2-4-11)14-7-13-15(23-14)16(19-9-18-13)20-12-5-6-24(21,22)8-12/h1-4,7,9,12H,5-6,8H2,(H,18,19,20)/t12-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine?
6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 379.89 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 41176660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).