N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

C23H19F2N5O4S2 — CID 141471203

IUPACN-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCOc1ncc(-c2cc3c(C)nc(NC(=O)C4CC4)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O4S2/c1-11-15-9-18(35-22(15)29-23(27-11)28-20(31)12-3-4-12)13-7-17(21(34-2)26-10-13)30-36(32,33)19-6-5-14(24)8-16(19)25/h5-10,12,30H,3-4H2,1-2H3,(H,27,28,29,31)
InChIKeyBUCASPXHFMVOBK-UHFFFAOYSA-N
MW531.57 g/mol
LogP4.50
Rot. Bonds7

About N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 141471203) has the molecular formula C23H19F2N5O4S2 and a molecular weight of 531.57 g/mol. Its IUPAC name is N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID141471203
Molecular FormulaC23H19F2N5O4S2
Molecular Weight531.57 g/mol
Exact Mass531.08
IUPAC NameN-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCOc1ncc(-c2cc3c(C)nc(NC(=O)C4CC4)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O4S2/c1-11-15-9-18(35-22(15)29-23(27-11)28-20(31)12-3-4-12)13-7-17(21(34-2)26-10-13)30-36(32,33)19-6-5-14(24)8-16(19)25/h5-10,12,30H,3-4H2,1-2H3,(H,27,28,29,31)
InChIKeyBUCASPXHFMVOBK-UHFFFAOYSA-N
XLogP4.50
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (CID 141471203) is N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is COc1ncc(-c2cc3c(C)nc(NC(=O)C4CC4)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is BUCASPXHFMVOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4S2/c1-11-15-9-18(35-22(15)29-23(27-11)28-20(31)12-3-4-12)13-7-17(21(34-2)26-10-13)30-36(32,33)19-6-5-14(24)8-16(19)25/h5-10,12,30H,3-4H2,1-2H3,(H,27,28,29,31).
What are the key properties of N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 531.57 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylthieno[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 141471203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).