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

C21H26N2O4S2 — CID 6620853

IUPACethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CC(C(C)C)OC2
InChIInChI=1S/C21H26N2O4S2/c1-5-26-20(24)18-15-10-16(12(2)3)27-11-17(15)29-19(18)23-21(28)22-13-6-8-14(25-4)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3,(H2,22,23,28)
InChIKeyNVILJNZNEXDSNY-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.84
Rot. Bonds6

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

ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 6620853) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
PubChem CID6620853
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CC(C(C)C)OC2
InChIInChI=1S/C21H26N2O4S2/c1-5-26-20(24)18-15-10-16(12(2)3)27-11-17(15)29-19(18)23-21(28)22-13-6-8-14(25-4)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3,(H2,22,23,28)
InChIKeyNVILJNZNEXDSNY-UHFFFAOYSA-N
XLogP4.84
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 1212809
diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 12015393
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-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
ethyl (5R,7S)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 125432143
ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 125432144
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-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 6620853) is ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CC(C(C)C)OC2.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The InChIKey is NVILJNZNEXDSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-5-26-20(24)18-15-10-16(12(2)3)27-11-17(15)29-19(18)23-21(28)22-13-6-8-14(25-4)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3,(H2,22,23,28).
What are the key properties of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 6620853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).