N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

C16H17N3O3S3 — CID 89236770

IUPACN-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc4ncsc4c3)CC2S1
InChIInChI=1S/C16H17N3O3S3/c1-2-15(20)18-16-5-10-7-19(8-14(10)24-16)25(21,22)11-3-4-12-13(6-11)23-9-17-12/h2-4,6,9-10,14,16H,1,5,7-8H2,(H,18,20)
InChIKeySDCXPAYOCWCIQW-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.05
Rot. Bonds4

About N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (PubChem CID 89236770) has the molecular formula C16H17N3O3S3 and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
PubChem CID89236770
Molecular FormulaC16H17N3O3S3
Molecular Weight395.53 g/mol
Exact Mass395.04
IUPAC NameN-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc4ncsc4c3)CC2S1
InChIInChI=1S/C16H17N3O3S3/c1-2-15(20)18-16-5-10-7-19(8-14(10)24-16)25(21,22)11-3-4-12-13(6-11)23-9-17-12/h2-4,6,9-10,14,16H,1,5,7-8H2,(H,18,20)
InChIKeySDCXPAYOCWCIQW-UHFFFAOYSA-N
XLogP2.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide
CID 89237572
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
CID 89236543
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89238206
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89239101
2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89238408
(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103834
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238441
N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237195
5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237063
N-[5-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236690
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide
CID 41208043
N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide
CID 16813997

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (CID 89236770) is N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc4ncsc4c3)CC2S1.
What is the InChIKey of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The InChIKey is SDCXPAYOCWCIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S3/c1-2-15(20)18-16-5-10-7-19(8-14(10)24-16)25(21,22)11-3-4-12-13(6-11)23-9-17-12/h2-4,6,9-10,14,16H,1,5,7-8H2,(H,18,20).
What are the key properties of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide has a molecular weight of 395.53 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 89236770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).