methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H17Cl2F3N4O3S — CID 4267561

IUPACmethyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C22H17Cl2F3N4O3S/c1-34-20(32)17-14-6-7-31(18-15(24)8-11(9-28-18)22(25,26)27)10-16(14)35-19(17)30-21(33)29-13-4-2-12(23)3-5-13/h2-5,8-9H,6-7,10H2,1H3,(H2,29,30,33)
InChIKeyDZMCHCUJODDGQZ-UHFFFAOYSA-N
MW545.37 g/mol
LogP6.46
Rot. Bonds4

About methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4267561) has the molecular formula C22H17Cl2F3N4O3S and a molecular weight of 545.37 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID4267561
Molecular FormulaC22H17Cl2F3N4O3S
Molecular Weight545.37 g/mol
Exact Mass544.04
IUPAC Namemethyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C22H17Cl2F3N4O3S/c1-34-20(32)17-14-6-7-31(18-15(24)8-11(9-28-18)22(25,26)27)10-16(14)35-19(17)30-21(33)29-13-4-2-12(23)3-5-13/h2-5,8-9H,6-7,10H2,1H3,(H2,29,30,33)
InChIKeyDZMCHCUJODDGQZ-UHFFFAOYSA-N
XLogP6.46
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.37
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4267561) is methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is DZMCHCUJODDGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O3S/c1-34-20(32)17-14-6-7-31(18-15(24)8-11(9-28-18)22(25,26)27)10-16(14)35-19(17)30-21(33)29-13-4-2-12(23)3-5-13/h2-5,8-9H,6-7,10H2,1H3,(H2,29,30,33).
What are the key properties of methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 545.37 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4267561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).