N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide

C17H21N3O3S — CID 154789804

IUPACN-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide
SMILES[H]N=S1(=O)CCC(N(C)C(=O)c2c(C)c(=O)n(C)c3ccccc23)C1
InChIInChI=1S/C17H21N3O3S/c1-11-15(13-6-4-5-7-14(13)20(3)16(11)21)17(22)19(2)12-8-9-24(18,23)10-12/h4-7,12,18H,8-10H2,1-3H3
InChIKeyFVMPCXRZRKNVLA-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.74
Rot. Bonds2

About N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide

N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide (PubChem CID 154789804) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide
PubChem CID154789804
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide
SMILES[H]N=S1(=O)CCC(N(C)C(=O)c2c(C)c(=O)n(C)c3ccccc23)C1
InChIInChI=1S/C17H21N3O3S/c1-11-15(13-6-4-5-7-14(13)20(3)16(11)21)17(22)19(2)12-8-9-24(18,23)10-12/h4-7,12,18H,8-10H2,1-3H3
InChIKeyFVMPCXRZRKNVLA-UHFFFAOYSA-N
XLogP1.74
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,1-dimethyl-2-oxoquinoline-4-carboxamide
CID 110694489
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1,2-dimethylindole-3-carboxamide
CID 110762572
N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 166269927
N-cyclohexyl-N,5-dimethyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
CID 15995877
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 18152364
ethane;4-hydroxy-1,3-dimethylquinolin-2-one
CID 91565927
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
N-(3-cyclopropyl-4-methyl-2-pyridinyl)-1,3-dimethyl-2-oxoquinoline-4-carboxamide
CID 154781253
4-acetyl-3-hydroxy-1-methylquinolin-2-one
CID 134987022
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(1-methylindol-3-yl)propanamide
CID 110852886
3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892790

Frequently Asked Questions

What is the IUPAC name of N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide?
The IUPAC name of N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide (CID 154789804) is N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide?
The canonical SMILES for N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide is [H]N=S1(=O)CCC(N(C)C(=O)c2c(C)c(=O)n(C)c3ccccc23)C1.
What is the InChIKey of N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide?
The InChIKey is FVMPCXRZRKNVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-15(13-6-4-5-7-14(13)20(3)16(11)21)17(22)19(2)12-8-9-24(18,23)10-12/h4-7,12,18H,8-10H2,1-3H3.
What are the key properties of N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide?
N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 154789804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).