(3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride

C20H23ClN2O4S2 — CID 89410021

IUPAC(3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride
SMILESCC/C=C(C)\C=C1/CN=C(N2CCS(=O)(=O)c3ccccc3C2)C=C1S(=O)(=O)Cl
InChIInChI=1S/C20H23ClN2O4S2/c1-3-6-15(2)11-17-13-22-20(12-19(17)29(21,26)27)23-9-10-28(24,25)18-8-5-4-7-16(18)14-23/h4-8,11-12H,3,9-10,13-14H2,1-2H3/b15-6-,17-11+
InChIKeyTXWVBMAMPSDULE-XBOPHVHMSA-N
MW455.00 g/mol
LogP3.42
Rot. Bonds3

About (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride

(3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride (PubChem CID 89410021) has the molecular formula C20H23ClN2O4S2 and a molecular weight of 455.00 g/mol. Its IUPAC name is (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride.

Molecular Properties

Compound Name(3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride
PubChem CID89410021
Molecular FormulaC20H23ClN2O4S2
Molecular Weight455.00 g/mol
Exact Mass454.08
IUPAC Name(3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride
SMILESCC/C=C(C)\C=C1/CN=C(N2CCS(=O)(=O)c3ccccc3C2)C=C1S(=O)(=O)Cl
InChIInChI=1S/C20H23ClN2O4S2/c1-3-6-15(2)11-17-13-22-20(12-19(17)29(21,26)27)23-9-10-28(24,25)18-8-5-4-7-16(18)14-23/h4-8,11-12H,3,9-10,13-14H2,1-2H3/b15-6-,17-11+
InChIKeyTXWVBMAMPSDULE-XBOPHVHMSA-N
XLogP3.42
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride with MolForge

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Related Compounds

2-(2-ethylsulfonylphenyl)-3-methyl-5-sulfinyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine
CID 118035617
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine
CID 71262334
(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide
CID 89410039
(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile
CID 118370274
(8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride
CID 118370278
(4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide
CID 118370283
4-[[2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine
CID 123821784
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine
CID 163518713
3-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine
CID 99834649
4-[(1,1-dioxothian-4-yl)methyl]-3,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 127925199
3-(1,4-Thiazepan-4-yl)-1,2-benzothiazole 1,1-dioxide
CID 133269933
3-(3-Ethylsulfanylazepan-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133311319

Frequently Asked Questions

What is the IUPAC name of (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride?
The IUPAC name of (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride (CID 89410021) is (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride.
What is the SMILES notation for (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride?
The canonical SMILES for (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride is CC/C=C(C)\C=C1/CN=C(N2CCS(=O)(=O)c3ccccc3C2)C=C1S(=O)(=O)Cl.
What is the InChIKey of (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride?
The InChIKey is TXWVBMAMPSDULE-XBOPHVHMSA-N. The full InChI is InChI=1S/C20H23ClN2O4S2/c1-3-6-15(2)11-17-13-22-20(12-19(17)29(21,26)27)23-9-10-28(24,25)18-8-5-4-7-16(18)14-23/h4-8,11-12H,3,9-10,13-14H2,1-2H3/b15-6-,17-11+.
What are the key properties of (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride?
(3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride has a molecular weight of 455.00 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride is sourced from PubChem (CID 89410021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).