4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C21H21N3OS3 — CID 25339758

IUPAC4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(C2=NC[C@H](CSc3ncnc4sc5c(c34)CCCC5)S2)cc1
InChIInChI=1S/C21H21N3OS3/c1-25-14-8-6-13(7-9-14)19-22-10-15(27-19)11-26-20-18-16-4-2-3-5-17(16)28-21(18)24-12-23-20/h6-9,12,15H,2-5,10-11H2,1H3/t15-/m1/s1
InChIKeyMRQNTUHILCKISK-OAHLLOKOSA-N
MW427.62 g/mol
LogP5.23
Rot. Bonds5

About 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 25339758) has the molecular formula C21H21N3OS3 and a molecular weight of 427.62 g/mol. Its IUPAC name is 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID25339758
Molecular FormulaC21H21N3OS3
Molecular Weight427.62 g/mol
Exact Mass427.08
IUPAC Name4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(C2=NC[C@H](CSc3ncnc4sc5c(c34)CCCC5)S2)cc1
InChIInChI=1S/C21H21N3OS3/c1-25-14-8-6-13(7-9-14)19-22-10-15(27-19)11-26-20-18-16-4-2-3-5-17(16)28-21(18)24-12-23-20/h6-9,12,15H,2-5,10-11H2,1H3/t15-/m1/s1
InChIKeyMRQNTUHILCKISK-OAHLLOKOSA-N
XLogP5.23
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2452261
(5S)-2-(4-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-4,5-dihydro-1,3-thiazole
CID 2123339
2-(4-methoxyphenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9334032
4-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 866036
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2815045
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 112783336
(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 1093548
4-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4011999
1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone
CID 2241599
1-(2-methoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 7886639

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 25339758) is 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccc(C2=NC[C@H](CSc3ncnc4sc5c(c34)CCCC5)S2)cc1.
What is the InChIKey of 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is MRQNTUHILCKISK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3OS3/c1-25-14-8-6-13(7-9-14)19-22-10-15(27-19)11-26-20-18-16-4-2-3-5-17(16)28-21(18)24-12-23-20/h6-9,12,15H,2-5,10-11H2,1H3/t15-/m1/s1.
What are the key properties of 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 427.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 25339758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).