methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C15H16ClN3O2S2 — CID 19686307

IUPACmethyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccc(Cl)cn2)c1C(=O)OC
InChIInChI=1S/C15H16ClN3O2S2/c1-4-10-8(2)23-13(12(10)14(20)21-3)19-15(22)18-11-6-5-9(16)7-17-11/h5-7H,4H2,1-3H3,(H2,17,18,19,22)
InChIKeyYFVVZVUOFVKRMV-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.26
Rot. Bonds4

About methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 19686307) has the molecular formula C15H16ClN3O2S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID19686307
Molecular FormulaC15H16ClN3O2S2
Molecular Weight369.90 g/mol
Exact Mass369.04
IUPAC Namemethyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccc(Cl)cn2)c1C(=O)OC
InChIInChI=1S/C15H16ClN3O2S2/c1-4-10-8(2)23-13(12(10)14(20)21-3)19-15(22)18-11-6-5-9(16)7-17-11/h5-7H,4H2,1-3H3,(H2,17,18,19,22)
InChIKeyYFVVZVUOFVKRMV-UHFFFAOYSA-N
XLogP4.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.26
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

methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 17298763
methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19678504
methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17383562
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2211597
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5186933
O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate
CID 110182254
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614
2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17168969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 19686307) is methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2ccc(Cl)cn2)c1C(=O)OC.
What is the InChIKey of methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is YFVVZVUOFVKRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S2/c1-4-10-8(2)23-13(12(10)14(20)21-3)19-15(22)18-11-6-5-9(16)7-17-11/h5-7H,4H2,1-3H3,(H2,17,18,19,22).
What are the key properties of methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 369.90 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19686307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).