methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate

C19H17ClN4O3S2 — CID 19586132

IUPACmethyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCCn1cc(/C=C/C(=O)NC(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)cn1
InChIInChI=1S/C19H17ClN4O3S2/c1-3-24-10-11(9-21-24)4-7-15(25)23-19(28)22-12-5-6-13-14(8-12)29-17(16(13)20)18(26)27-2/h4-10H,3H2,1-2H3,(H2,22,23,25,28)/b7-4+
InChIKeyUIPMCVHWHWRPJR-QPJJXVBHSA-N
MW448.96 g/mol
LogP4.08
Rot. Bonds5

About methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate (PubChem CID 19586132) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
PubChem CID19586132
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC Namemethyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCCn1cc(/C=C/C(=O)NC(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)cn1
InChIInChI=1S/C19H17ClN4O3S2/c1-3-24-10-11(9-21-24)4-7-15(25)23-19(28)22-12-5-6-13-14(8-12)29-17(16(13)20)18(26)27-2/h4-10H,3H2,1-2H3,(H2,22,23,25,28)/b7-4+
InChIKeyUIPMCVHWHWRPJR-QPJJXVBHSA-N
XLogP4.08
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 17021846
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
CID 17270563
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19675605
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate (CID 19586132) is methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate is CCn1cc(/C=C/C(=O)NC(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)cn1.
What is the InChIKey of methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is UIPMCVHWHWRPJR-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c1-3-24-10-11(9-21-24)4-7-15(25)23-19(28)22-12-5-6-13-14(8-12)29-17(16(13)20)18(26)27-2/h4-10H,3H2,1-2H3,(H2,22,23,25,28)/b7-4+.
What are the key properties of methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 448.96 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19586132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).