N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide

C18H21NO4S2 — CID 97114013

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESCCN(C(=O)c1ccc(CSc2ccccc2)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO4S2/c1-2-19(14-10-11-25(21,22)13-14)18(20)17-9-8-15(23-17)12-24-16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3/t14-/m0/s1
InChIKeyMLRLWIAGRLCJOO-AWEZNQCLSA-N
MW379.50 g/mol
LogP3.22
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide (PubChem CID 97114013) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide
PubChem CID97114013
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESCCN(C(=O)c1ccc(CSc2ccccc2)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO4S2/c1-2-19(14-10-11-25(21,22)13-14)18(20)17-9-8-15(23-17)12-24-16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3/t14-/m0/s1
InChIKeyMLRLWIAGRLCJOO-AWEZNQCLSA-N
XLogP3.22
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
CID 78819618
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
2-(2-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78760290
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-ethylacetamide
CID 3647045

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide (CID 97114013) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide is CCN(C(=O)c1ccc(CSc2ccccc2)o1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is MLRLWIAGRLCJOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-2-19(14-10-11-25(21,22)13-14)18(20)17-9-8-15(23-17)12-24-16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 97114013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).