N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C18H16Cl2N4OS — CID 11502369

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)s2)n1
InChIInChI=1S/C18H16Cl2N4OS/c1-21-18-23-9-7-14(24-18)15-4-5-16(26-15)17(25)22-8-6-11-2-3-12(19)10-13(11)20/h2-5,7,9-10H,6,8H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyMPABKDRFTWVLMC-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.53
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11502369) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID11502369
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)s2)n1
InChIInChI=1S/C18H16Cl2N4OS/c1-21-18-23-9-7-14(24-18)15-4-5-16(26-15)17(25)22-8-6-11-2-3-12(19)10-13(11)20/h2-5,7,9-10H,6,8H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyMPABKDRFTWVLMC-UHFFFAOYSA-N
XLogP4.53
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 11502369) is N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)s2)n1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is MPABKDRFTWVLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-21-18-23-9-7-14(24-18)15-4-5-16(26-15)17(25)22-8-6-11-2-3-12(19)10-13(11)20/h2-5,7,9-10H,6,8H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 407.33 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11502369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).