N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C19H18Cl2N4O2S — CID 11575743

IUPACN-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)N[C@H](CO)Cc3ccc(Cl)cc3Cl)s2)n1
InChIInChI=1S/C19H18Cl2N4O2S/c1-22-19-23-7-6-15(25-19)16-4-5-17(28-16)18(27)24-13(10-26)8-11-2-3-12(20)9-14(11)21/h2-7,9,13,26H,8,10H2,1H3,(H,24,27)(H,22,23,25)/t13-/m0/s1
InChIKeyCKMFFXWNBUATPJ-ZDUSSCGKSA-N
MW437.35 g/mol
LogP3.89
Rot. Bonds7

About N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11575743) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID11575743
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC NameN-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)N[C@H](CO)Cc3ccc(Cl)cc3Cl)s2)n1
InChIInChI=1S/C19H18Cl2N4O2S/c1-22-19-23-7-6-15(25-19)16-4-5-17(28-16)18(27)24-13(10-26)8-11-2-3-12(20)9-14(11)21/h2-7,9,13,26H,8,10H2,1H3,(H,24,27)(H,22,23,25)/t13-/m0/s1
InChIKeyCKMFFXWNBUATPJ-ZDUSSCGKSA-N
XLogP3.89
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 11575743) is N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)N[C@H](CO)Cc3ccc(Cl)cc3Cl)s2)n1.
What is the InChIKey of N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is CKMFFXWNBUATPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-22-19-23-7-6-15(25-19)16-4-5-17(28-16)18(27)24-13(10-26)8-11-2-3-12(20)9-14(11)21/h2-7,9,13,26H,8,10H2,1H3,(H,24,27)(H,22,23,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 437.35 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11575743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).