[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C25H28N4O5S2 — CID 144991686

IUPAC[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2ccccc21
InChIInChI=1S/C25H28N4O5S2/c1-15-20(24-19-5-3-2-4-17(19)8-9-33-24)11-22(35-15)23(30)21-12-27-14-28-25(21)29-18-7-6-16(10-18)13-34-36(26,31)32/h2-5,11-12,14,16,18,24H,6-10,13H2,1H3,(H2,26,31,32)(H,27,28,29)/t16-,18+,24?/m1/s1
InChIKeySHNAXZUKMDTQAW-AHRLYPMVSA-N
MW528.66 g/mol
LogP3.54
Rot. Bonds8

About [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144991686) has the molecular formula C25H28N4O5S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID144991686
Molecular FormulaC25H28N4O5S2
Molecular Weight528.66 g/mol
Exact Mass528.15
IUPAC Name[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2ccccc21
InChIInChI=1S/C25H28N4O5S2/c1-15-20(24-19-5-3-2-4-17(19)8-9-33-24)11-22(35-15)23(30)21-12-27-14-28-25(21)29-18-7-6-16(10-18)13-34-36(26,31)32/h2-5,11-12,14,16,18,24H,6-10,13H2,1H3,(H2,26,31,32)(H,27,28,29)/t16-,18+,24?/m1/s1
InChIKeySHNAXZUKMDTQAW-AHRLYPMVSA-N
XLogP3.54
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144991686) is [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2ccccc21.
What is the InChIKey of [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is SHNAXZUKMDTQAW-AHRLYPMVSA-N. The full InChI is InChI=1S/C25H28N4O5S2/c1-15-20(24-19-5-3-2-4-17(19)8-9-33-24)11-22(35-15)23(30)21-12-27-14-28-25(21)29-18-7-6-16(10-18)13-34-36(26,31)32/h2-5,11-12,14,16,18,24H,6-10,13H2,1H3,(H2,26,31,32)(H,27,28,29)/t16-,18+,24?/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 528.66 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144991686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).