ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate

C19H23F2N3O4S — CID 123976454

IUPACethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CC(C(F)F)Nc2ccccc21
InChIInChI=1S/C19H23F2N3O4S/c1-2-28-19(27)24-16(25)11-7-8-29-18(11)23-17(26)12-9-14(15(20)21)22-13-6-4-3-5-10(12)13/h3-6,11-12,14-15,18,22H,2,7-9H2,1H3,(H,23,26)(H,24,25,27)
InChIKeySUXHLSANXMUPAJ-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.69
Rot. Bonds5

About ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate

ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate (PubChem CID 123976454) has the molecular formula C19H23F2N3O4S and a molecular weight of 427.47 g/mol. Its IUPAC name is ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
PubChem CID123976454
Molecular FormulaC19H23F2N3O4S
Molecular Weight427.47 g/mol
Exact Mass427.14
IUPAC Nameethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CC(C(F)F)Nc2ccccc21
InChIInChI=1S/C19H23F2N3O4S/c1-2-28-19(27)24-16(25)11-7-8-29-18(11)23-17(26)12-9-14(15(20)21)22-13-6-4-3-5-10(12)13/h3-6,11-12,14-15,18,22H,2,7-9H2,1H3,(H,23,26)(H,24,25,27)
InChIKeySUXHLSANXMUPAJ-UHFFFAOYSA-N
XLogP2.69
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate with MolForge

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Related Compounds

ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate
CID 123948335
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-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
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-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123393841
N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123729004
propan-2-yl N-[2-[(7-chloro-1,2,3,4-tetrahydroquinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123689277
ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123645276
N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123599404
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate (CID 123976454) is ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CCSC1NC(=O)C1CC(C(F)F)Nc2ccccc21.
What is the InChIKey of ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The InChIKey is SUXHLSANXMUPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4S/c1-2-28-19(27)24-16(25)11-7-8-29-18(11)23-17(26)12-9-14(15(20)21)22-13-6-4-3-5-10(12)13/h3-6,11-12,14-15,18,22H,2,7-9H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate?
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate has a molecular weight of 427.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123976454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).