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

C21H26N2O3S2 — CID 1303420

IUPACethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1C[C@@H](C(C)C)OC2
InChIInChI=1S/C21H26N2O3S2/c1-5-25-20(24)18-15-10-16(12(2)3)26-11-17(15)28-19(18)23-21(27)22-14-8-6-7-13(4)9-14/h6-9,12,16H,5,10-11H2,1-4H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyNFJIMADSWKSRMA-INIZCTEOSA-N
MW418.58 g/mol
LogP5.14
Rot. Bonds5

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

ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 1303420) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
PubChem CID1303420
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Nameethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1C[C@@H](C(C)C)OC2
InChIInChI=1S/C21H26N2O3S2/c1-5-25-20(24)18-15-10-16(12(2)3)26-11-17(15)28-19(18)23-21(27)22-14-8-6-7-13(4)9-14/h6-9,12,16H,5,10-11H2,1-4H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyNFJIMADSWKSRMA-INIZCTEOSA-N
XLogP5.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 1212809
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 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl (5R)-2-(benzylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1212795
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687902
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1362225

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 1303420) is ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1C[C@@H](C(C)C)OC2.
What is the InChIKey of ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The InChIKey is NFJIMADSWKSRMA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-5-25-20(24)18-15-10-16(12(2)3)26-11-17(15)28-19(18)23-21(27)22-14-8-6-7-13(4)9-14/h6-9,12,16H,5,10-11H2,1-4H3,(H2,22,23,27)/t16-/m0/s1.
What are the key properties of ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 1303420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).