methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate

C27H34N4O5S2 — CID 67766139

IUPACmethyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate
SMILESC/C=C1/c2scc(S(=O)(=O)C(C)C)c2N=CN1C(CC1CCCCC1)C(=O)Nc1ccc(C(=O)OC)cn1
InChIInChI=1S/C27H34N4O5S2/c1-5-20-25-24(22(15-37-25)38(34,35)17(2)3)29-16-31(20)21(13-18-9-7-6-8-10-18)26(32)30-23-12-11-19(14-28-23)27(33)36-4/h5,11-12,14-18,21H,6-10,13H2,1-4H3,(H,28,30,32)/b20-5-
InChIKeyCQNKFXDQEFTDBF-SDPNRITHSA-N
MW558.73 g/mol
LogP5.43
Rot. Bonds8

About methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate

methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate (PubChem CID 67766139) has the molecular formula C27H34N4O5S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate
PubChem CID67766139
Molecular FormulaC27H34N4O5S2
Molecular Weight558.73 g/mol
Exact Mass558.20
IUPAC Namemethyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate
SMILESC/C=C1/c2scc(S(=O)(=O)C(C)C)c2N=CN1C(CC1CCCCC1)C(=O)Nc1ccc(C(=O)OC)cn1
InChIInChI=1S/C27H34N4O5S2/c1-5-20-25-24(22(15-37-25)38(34,35)17(2)3)29-16-31(20)21(13-18-9-7-6-8-10-18)26(32)30-23-12-11-19(14-28-23)27(33)36-4/h5,11-12,14-18,21H,6-10,13H2,1-4H3,(H,28,30,32)/b20-5-
InChIKeyCQNKFXDQEFTDBF-SDPNRITHSA-N
XLogP5.43
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate (CID 67766139) is methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate is C/C=C1/c2scc(S(=O)(=O)C(C)C)c2N=CN1C(CC1CCCCC1)C(=O)Nc1ccc(C(=O)OC)cn1.
What is the InChIKey of methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is CQNKFXDQEFTDBF-SDPNRITHSA-N. The full InChI is InChI=1S/C27H34N4O5S2/c1-5-20-25-24(22(15-37-25)38(34,35)17(2)3)29-16-31(20)21(13-18-9-7-6-8-10-18)26(32)30-23-12-11-19(14-28-23)27(33)36-4/h5,11-12,14-18,21H,6-10,13H2,1-4H3,(H,28,30,32)/b20-5-.
What are the key properties of methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 558.73 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 67766139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).