ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C18H30N3O2S2+ — CID 8624512

IUPACethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)C)sc2c1CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C18H29N3O2S2/c1-8-23-15(22)12-11-9-17(4,5)21-18(6,7)13(11)25-14(12)20-16(24)19-10(2)3/h10,21H,8-9H2,1-7H3,(H2,19,20,24)/p+1
InChIKeyBSKJSCALWFZGLA-UHFFFAOYSA-O
MW384.59 g/mol
LogP2.75
Rot. Bonds4

About ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 8624512) has the molecular formula C18H30N3O2S2+ and a molecular weight of 384.59 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID8624512
Molecular FormulaC18H30N3O2S2+
Molecular Weight384.59 g/mol
Exact Mass384.18
IUPAC Nameethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)C)sc2c1CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C18H29N3O2S2/c1-8-23-15(22)12-11-9-17(4,5)21-18(6,7)13(11)25-14(12)20-16(24)19-10(2)3/h10,21H,8-9H2,1-7H3,(H2,19,20,24)/p+1
InChIKeyBSKJSCALWFZGLA-UHFFFAOYSA-O
XLogP2.75
TPSA66.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2404792
ethyl 5,5,7,7-tetramethyl-2-(thiophene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163954
ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163952
2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163926
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2714648
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-[1-(4-ethylphenyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19675126
2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7177264
ethyl 5,5,7,7-tetramethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68908471
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 8624512) is ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(C)C)sc2c1CC(C)(C)[NH2+]C2(C)C.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is BSKJSCALWFZGLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O2S2/c1-8-23-15(22)12-11-9-17(4,5)21-18(6,7)13(11)25-14(12)20-16(24)19-10(2)3/h10,21H,8-9H2,1-7H3,(H2,19,20,24)/p+1.
What are the key properties of ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 384.59 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 8624512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).