2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C19H20N6OS3 — CID 41104023

IUPAC2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H](Sc1nnnn1C1CCCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C19H20N6OS3/c1-11(29-19-22-23-24-25(19)12-6-3-2-4-7-12)16-20-17(26)15-13(10-28-18(15)21-16)14-8-5-9-27-14/h5,8-12H,2-4,6-7H2,1H3,(H,20,21,26)/t11-/m0/s1
InChIKeyALQDFUKQTDLTFB-NSHDSACASA-N
MW444.61 g/mol
LogP5.06
Rot. Bonds5

About 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 41104023) has the molecular formula C19H20N6OS3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID41104023
Molecular FormulaC19H20N6OS3
Molecular Weight444.61 g/mol
Exact Mass444.09
IUPAC Name2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H](Sc1nnnn1C1CCCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C19H20N6OS3/c1-11(29-19-22-23-24-25(19)12-6-3-2-4-7-12)16-20-17(26)15-13(10-28-18(15)21-16)14-8-5-9-27-14/h5,8-12H,2-4,6-7H2,1H3,(H,20,21,26)/t11-/m0/s1
InChIKeyALQDFUKQTDLTFB-NSHDSACASA-N
XLogP5.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(1R)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41104025
2-[(1S)-1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9291616
2-[(1R)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882505
2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629941
2-[1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46792446
2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118730
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782058
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26008174
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] cyclopentanecarboxylate
CID 7932821
2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784893
(2R)-N-cyclopentyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7247132

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 41104023) is 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@H](Sc1nnnn1C1CCCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ALQDFUKQTDLTFB-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N6OS3/c1-11(29-19-22-23-24-25(19)12-6-3-2-4-7-12)16-20-17(26)15-13(10-28-18(15)21-16)14-8-5-9-27-14/h5,8-12H,2-4,6-7H2,1H3,(H,20,21,26)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 444.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41104023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).