N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

C20H17N3O3S3 — CID 2538595

IUPACN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN3C(=O)S/C(=C\c4cccs4)C3=O)c2C#N)C1
InChIInChI=1S/C20H17N3O3S3/c1-11-4-5-13-14(9-21)18(28-15(13)7-11)22-17(24)10-23-19(25)16(29-20(23)26)8-12-3-2-6-27-12/h2-3,6,8,11H,4-5,7,10H2,1H3,(H,22,24)/b16-8-/t11-/m0/s1
InChIKeyVPLIKFVVQHHHFH-FSKGUYTJSA-N
MW443.58 g/mol
LogP4.48
Rot. Bonds4

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2538595) has the molecular formula C20H17N3O3S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
PubChem CID2538595
Molecular FormulaC20H17N3O3S3
Molecular Weight443.58 g/mol
Exact Mass443.04
IUPAC NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN3C(=O)S/C(=C\c4cccs4)C3=O)c2C#N)C1
InChIInChI=1S/C20H17N3O3S3/c1-11-4-5-13-14(9-21)18(28-15(13)7-11)22-17(24)10-23-19(25)16(29-20(23)26)8-12-3-2-6-27-12/h2-3,6,8,11H,4-5,7,10H2,1H3,(H,22,24)/b16-8-/t11-/m0/s1
InChIKeyVPLIKFVVQHHHFH-FSKGUYTJSA-N
XLogP4.48
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylacetamide
CID 28692888
2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2451023
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2257888
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8931036
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197986
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2579530
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4S)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2579535
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4881599
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 124838193
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
CID 43980658

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 2538595) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)S/C(=C\c4cccs4)C3=O)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is VPLIKFVVQHHHFH-FSKGUYTJSA-N. The full InChI is InChI=1S/C20H17N3O3S3/c1-11-4-5-13-14(9-21)18(28-15(13)7-11)22-17(24)10-23-19(25)16(29-20(23)26)8-12-3-2-6-27-12/h2-3,6,8,11H,4-5,7,10H2,1H3,(H,22,24)/b16-8-/t11-/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 443.58 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2538595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).