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

C20H24N2O3S2 — CID 2929746

IUPACethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CC(C(C)C)OC2
InChIInChI=1S/C20H24N2O3S2/c1-4-24-19(23)17-14-10-15(12(2)3)25-11-16(14)27-18(17)22-20(26)21-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,21,22,26)
InChIKeyNKSCSIOCZPTFJQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.83
Rot. Bonds5

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

ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 2929746) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
PubChem CID2929746
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Nameethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CC(C(C)C)OC2
InChIInChI=1S/C20H24N2O3S2/c1-4-24-19(23)17-14-10-15(12(2)3)25-11-16(14)27-18(17)22-20(26)21-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,21,22,26)
InChIKeyNKSCSIOCZPTFJQ-UHFFFAOYSA-N
XLogP4.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.83
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 (5S)-2-[(3-methylphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 1303420
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 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 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
ethyl (5R)-2-(benzylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1212795
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1362225
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 2955766
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 2929746) is ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CC(C(C)C)OC2.
What is the InChIKey of ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The InChIKey is NKSCSIOCZPTFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-4-24-19(23)17-14-10-15(12(2)3)25-11-16(14)27-18(17)22-20(26)21-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,21,22,26).
What are the key properties of ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 404.56 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 2929746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).