ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C14H18N2O4S3 — CID 15216028

IUPACethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)CCSC2
InChIInChI=1S/C14H18N2O4S3/c1-3-19-12(17)10-8-5-6-22-7-9(8)23-11(10)15-13(21)16-14(18)20-4-2/h3-7H2,1-2H3,(H2,15,16,18,21)
InChIKeyKKDDFFBXMZIEIV-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.16
Rot. Bonds4

About ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 15216028) has the molecular formula C14H18N2O4S3 and a molecular weight of 374.51 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID15216028
Molecular FormulaC14H18N2O4S3
Molecular Weight374.51 g/mol
Exact Mass374.04
IUPAC Nameethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)CCSC2
InChIInChI=1S/C14H18N2O4S3/c1-3-19-12(17)10-8-5-6-22-7-9(8)23-11(10)15-13(21)16-14(18)20-4-2/h3-7H2,1-2H3,(H2,15,16,18,21)
InChIKeyKKDDFFBXMZIEIV-UHFFFAOYSA-N
XLogP3.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1048080
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-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 71899943
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 15216028) is ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)CCSC2.
What is the InChIKey of ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is KKDDFFBXMZIEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S3/c1-3-19-12(17)10-8-5-6-22-7-9(8)23-11(10)15-13(21)16-14(18)20-4-2/h3-7H2,1-2H3,(H2,15,16,18,21).
What are the key properties of ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 15216028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).