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

C19H21N3O3S3 — CID 2481649

IUPACethyl 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
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1
InChIInChI=1S/C19H21N3O3S3/c1-3-25-17(24)7-12-9-26-19(21-12)27-10-16(23)22-18-14(8-20)13-5-4-11(2)6-15(13)28-18/h9,11H,3-7,10H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyOVIHQBKSKWCIFQ-NSHDSACASA-N
MW435.60 g/mol
LogP4.04
Rot. Bonds7

About 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

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 (PubChem CID 2481649) has the molecular formula C19H21N3O3S3 and a molecular weight of 435.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID2481649
Molecular FormulaC19H21N3O3S3
Molecular Weight435.60 g/mol
Exact Mass435.07
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1
InChIInChI=1S/C19H21N3O3S3/c1-3-25-17(24)7-12-9-26-19(21-12)27-10-16(23)22-18-14(8-20)13-5-4-11(2)6-15(13)28-18/h9,11H,3-7,10H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyOVIHQBKSKWCIFQ-NSHDSACASA-N
XLogP4.04
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3448514
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720101
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 41139136
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 31193190
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675562
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2470919
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798921
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1.
What is the InChIKey of 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?
The InChIKey is OVIHQBKSKWCIFQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N3O3S3/c1-3-25-17(24)7-12-9-26-19(21-12)27-10-16(23)22-18-14(8-20)13-5-4-11(2)6-15(13)28-18/h9,11H,3-7,10H2,1-2H3,(H,22,23)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 435.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2481649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).