ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

C21H24N2O4S2 — CID 1212809

IUPACethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@@H](C(C)C)OC2
InChIInChI=1S/C21H24N2O4S2/c1-4-26-20(25)17-14-10-15(12(2)3)27-11-16(14)29-19(17)23-21(28)22-18(24)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,22,23,24,28)/t15-/m0/s1
InChIKeyZMKPIAINRVCEQF-HNNXBMFYSA-N
MW432.57 g/mol
LogP4.15
Rot. Bonds5

About ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 1212809) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
PubChem CID1212809
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Nameethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@@H](C(C)C)OC2
InChIInChI=1S/C21H24N2O4S2/c1-4-26-20(25)17-14-10-15(12(2)3)27-11-16(14)29-19(17)23-21(28)22-18(24)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,22,23,24,28)/t15-/m0/s1
InChIKeyZMKPIAINRVCEQF-HNNXBMFYSA-N
XLogP4.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate 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

ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2929746
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 6620853
ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 1303420
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1362225
4-[(3-ethoxycarbonyl-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl)amino]-4-oxobut-2-enoic acid
CID 2936208
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
ethyl 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4956866
ethyl (5R)-2-(benzylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1212795
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853809
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4692033

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 1212809) is ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@@H](C(C)C)OC2.
What is the InChIKey of ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The InChIKey is ZMKPIAINRVCEQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-4-26-20(25)17-14-10-15(12(2)3)27-11-16(14)29-19(17)23-21(28)22-18(24)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,22,23,24,28)/t15-/m0/s1.
What are the key properties of ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 1212809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).