ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate

C18H19N3O2S3 — CID 8565632

IUPACethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Sc2ncnc3sc4c(c23)CC[C@@H](C)C4)n1
InChIInChI=1S/C18H19N3O2S3/c1-3-23-14(22)7-11-8-24-18(21-11)26-17-15-12-5-4-10(2)6-13(12)25-16(15)19-9-20-17/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyZMWAJRANFRPVQY-SNVBAGLBSA-N
MW405.57 g/mol
LogP4.53
Rot. Bonds5

About ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate (PubChem CID 8565632) has the molecular formula C18H19N3O2S3 and a molecular weight of 405.57 g/mol. Its IUPAC name is ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate
PubChem CID8565632
Molecular FormulaC18H19N3O2S3
Molecular Weight405.57 g/mol
Exact Mass405.06
IUPAC Nameethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Sc2ncnc3sc4c(c23)CC[C@@H](C)C4)n1
InChIInChI=1S/C18H19N3O2S3/c1-3-23-14(22)7-11-8-24-18(21-11)26-17-15-12-5-4-10(2)6-13(12)25-16(15)19-9-20-17/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyZMWAJRANFRPVQY-SNVBAGLBSA-N
XLogP4.53
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[4-methyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-5-yl]acetamide
CID 30013702
2-[[5-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9337334
ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25411783
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
ethyl 2-[2-[[2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 40624411
butyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 2792027
ethyl 2-[2-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2481649
ethyl 2-[2-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2481653
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
cyclopentyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 44639454
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7674098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate (CID 8565632) is ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Sc2ncnc3sc4c(c23)CC[C@@H](C)C4)n1.
What is the InChIKey of ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZMWAJRANFRPVQY-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19N3O2S3/c1-3-23-14(22)7-11-8-24-18(21-11)26-17-15-12-5-4-10(2)6-13(12)25-16(15)19-9-20-17/h8-10H,3-7H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 405.57 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8565632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).