4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane

C24H40ClN4O2S+ — CID 144600007

IUPAC4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane
SMILESCC.CC.CC[N+]1(CC)CCc2c(sc(NC=O)c2C(N)=O)C1.CNc1ccc(Cl)cc1
InChIInChI=1S/C13H19N3O2S.C7H8ClN.2C2H6/c1-3-16(4-2)6-5-9-10(7-16)19-13(15-8-17)11(9)12(14)18;1-9-7-4-2-6(8)3-5-7;2*1-2/h8H,3-7H2,1-2H3,(H2-,14,15,17,18);2-5,9H,1H3;2*1-2H3/p+1
InChIKeySNNHKAZVZBFQDS-UHFFFAOYSA-O
MW484.13 g/mol
LogP5.76
Rot. Bonds6

About 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane

4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane (PubChem CID 144600007) has the molecular formula C24H40ClN4O2S+ and a molecular weight of 484.13 g/mol. Its IUPAC name is 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane.

Molecular Properties

Compound Name4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane
PubChem CID144600007
Molecular FormulaC24H40ClN4O2S+
Molecular Weight484.13 g/mol
Exact Mass483.26
IUPAC Name4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane
SMILESCC.CC.CC[N+]1(CC)CCc2c(sc(NC=O)c2C(N)=O)C1.CNc1ccc(Cl)cc1
InChIInChI=1S/C13H19N3O2S.C7H8ClN.2C2H6/c1-3-16(4-2)6-5-9-10(7-16)19-13(15-8-17)11(9)12(14)18;1-9-7-4-2-6(8)3-5-7;2*1-2/h8H,3-7H2,1-2H3,(H2-,14,15,17,18);2-5,9H,1H3;2*1-2H3/p+1
InChIKeySNNHKAZVZBFQDS-UHFFFAOYSA-O
XLogP5.76
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.13
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 144599979
6-(cyclopropylmethyl)-2-formamido-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 144599925
2-[[(4-chlorophenyl)-methylcarbamoyl]amino]-6-ethyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 118307316
5-chloro-N-methylpyridin-3-amine;6-ethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 144599989
2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307427
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118269730
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307396
ethane;2-(methylamino)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxamide;N-(4-methylphenyl)formamide
CID 144599994
2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 118307260
6-ethyl-2-formamido-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3-carboxamide
CID 129172315
2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride
CID 118307259
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9167371

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane?
The IUPAC name of 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane (CID 144600007) is 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane.
What is the SMILES notation for 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane?
The canonical SMILES for 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane is CC.CC.CC[N+]1(CC)CCc2c(sc(NC=O)c2C(N)=O)C1.CNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane?
The InChIKey is SNNHKAZVZBFQDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O2S.C7H8ClN.2C2H6/c1-3-16(4-2)6-5-9-10(7-16)19-13(15-8-17)11(9)12(14)18;1-9-7-4-2-6(8)3-5-7;2*1-2/h8H,3-7H2,1-2H3,(H2-,14,15,17,18);2-5,9H,1H3;2*1-2H3/p+1.
What are the key properties of 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane?
4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane has a molecular weight of 484.13 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylaniline;6,6-diethyl-2-formamido-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide;ethane is sourced from PubChem (CID 144600007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).