ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate

C19H22N2O5S2 — CID 123393841

IUPACethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1Cc2cc(C(C)=O)ccc2S1
InChIInChI=1S/C19H22N2O5S2/c1-3-26-19(25)21-16(23)13-6-7-27-18(13)20-17(24)15-9-12-8-11(10(2)22)4-5-14(12)28-15/h4-5,8,13,15,18H,3,6-7,9H2,1-2H3,(H,20,24)(H,21,23,25)
InChIKeyDORMTOIXURGODO-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.37
Rot. Bonds5

About ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate

ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate (PubChem CID 123393841) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
PubChem CID123393841
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Nameethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1Cc2cc(C(C)=O)ccc2S1
InChIInChI=1S/C19H22N2O5S2/c1-3-26-19(25)21-16(23)13-6-7-27-18(13)20-17(24)15-9-12-8-11(10(2)22)4-5-14(12)28-15/h4-5,8,13,15,18H,3,6-7,9H2,1-2H3,(H,20,24)(H,21,23,25)
InChIKeyDORMTOIXURGODO-UHFFFAOYSA-N
XLogP2.37
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate with MolForge

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Related Compounds

ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
ethyl N-[2-(2,3-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate
CID 123948335
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123976454
ethyl N-[2-[[3-(trifluoromethyl)cyclopentanecarbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731532
2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123249845
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123917363
ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
CID 123864570
ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123214346
ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123645276
ethyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 42931117

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate (CID 123393841) is ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CCSC1NC(=O)C1Cc2cc(C(C)=O)ccc2S1.
What is the InChIKey of ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The InChIKey is DORMTOIXURGODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-3-26-19(25)21-16(23)13-6-7-27-18(13)20-17(24)15-9-12-8-11(10(2)22)4-5-14(12)28-15/h4-5,8,13,15,18H,3,6-7,9H2,1-2H3,(H,20,24)(H,21,23,25).
What are the key properties of ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate?
ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123393841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).